6838705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 26 26 26 27 27 30 30 30 25 30 29 4 9 12 10 31 9 16 16 47 48 28 9 10 11 15 13 14 17 18 16 28 22 23 32 33 34 19 35 21 36 20 24 21 26 37 25 38 27 39 40 41 42 29 43 44 45 29 46 49 50 51 1 1 2 1 1 1 1 1 2 1 1 1 1 3 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 13 14 22 23 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6.3301 4.5981 6.4103 6.9939 4.5981 2.866 2 5.4641 5.4641 6.4103 4.5981 6.721 3.732 4.5981 6.721 3.732 6.0531 7.6995 6.3638 7.3423 8.0102 5.4641 3.732 5.696 5.4641 7.653 3.732 2.866 4.5981 6.3301 7.6139 7.3103 6.9136 6.1317 5.4465 8.1136 8.6168 6.001 3.1951 5.2345 5.2819 6.1574 7.0636 7.8456 8.2423 3.1951 2.866 2.3291 6.9501 6.3301 5.7101 3.8034 4.8034 -1.0013 -0.1966 -1.1966 -1.1966 1.3034 0.3034 -0.6966 0.6081 0.8034 -1.9518 0.3034 1.8034 1.5587 -0.6966 -2.6962 -2.1581 -3.6467 -3.8529 -3.1086 2.3034 2.3034 -4.391 3.3034 -4.8034 3.3034 0.8034 3.8034 4.8034 -0.1966 1.366 2.148 1.7513 -2.5683 -1.6966 -3.2364 1.9934 1.9934 -3.9769 -4.8524 -4.805 -4.996 -5.3927 -4.6108 3.6134 -1.8166 -0.8866 4.8034 5.4234 4.8034 8 8 8 8 8 1 8 8 8 8 8 8 8 5 5 8 8 11 11 12 12 13 17 18 19 20 9 16 9 11 13 14 17 18 16 19 21 20 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000100000000304080000000000040010000001E00180000000C0C81980233C082620400B806A6726402A20C0121220019A8006064D808A022C0999584200860D000C8C98F1080800E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3-methyl-2<I>H</I>-pyrazolo[3,4-b]pyridine-5-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-azanyl-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-1-(3,4-dimethylphenyl)-4-(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N5O2/c1-12-5-7-16(9-13(12)2)28-23-20(14(3)27-28)21(17(11-24)22(25)26-23)15-6-8-18(29)19(10-15)30-4/h5-10,27H,25H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLMNTKUHHXBCIF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.16952493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)N2C3=NC(=C(C(=C4C=CC(=O)C(=C4)OC)C3=C(N2)C)C#N)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)N2C3=NC(=C(C(=C4C=CC(=O)C(=C4)OC)C3=C(N2)C)C#N)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.16952493 30 0 0 0 1 0 1 0 1 -1