5361110 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 17 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 6 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 17 3 7 14 8 20 7 10 9 11 7 8 9 13 12 11 21 22 23 24 15 16 25 26 27 28 29 30 17 31 18 32 19 19 33 34 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 5.7467 5.1408 5.7204 3.4144 2.4294 4.1881 4.1931 5.1328 3.4032 2.4384 2 3.6208 5.4387 5.4562 4.5749 2.8844 4.7926 3.1021 4.0562 6.3404 1.8346 2.4415 1.5133 1.5172 6.029 5.6284 4.8484 4.8679 5.6518 6.0446 5.0315 2.2929 2.6455 4.1911 2.5213 -1.9494 -1.1417 -2.2767 -0.2571 -0.6494 -1.6493 -0.3399 -0.0298 -2.0591 -1.1603 0.9463 0.6122 -2.8983 1.2458 1.6228 2.2218 2.5988 2.8983 -1.1386 -2.2 -2.6791 -0.7761 -1.5492 0.4225 1.2024 0.8018 -3.0939 -3.4867 -2.7028 0.8263 1.4371 3.0182 3.5034 8 8 8 8 8 8 12 12 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0738000040000000000000000000000000100000000300000000400000000810000001C02180000000C0AC11824330082620000A0032662640082000120050019A8002802980860A28193108420002090000888071080800E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2<I>H</I>-pyrazolo[3,4-e][1,4]diazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-chlorophenyl)-1,3-dimethyl-6,7-dihydro-2H-pyrazolo[3,4-e][1,4]diazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15ClN4/c1-9-12-13(10-4-3-5-11(15)8-10)16-6-7-17-14(12)19(2)18-9/h3-5,8,18H,6-7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CJGOZEVWXQGMCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.0985242 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15ClN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=NCCN=C2N(N1)C)C3=CC(=CC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=NCCN=C2N(N1)C)C3=CC(=CC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.0985242 19 0 0 0 0 0 0 0 1 -1