11958768 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 11 4 8 11 8 10 12 6 9 17 29 12 30 31 9 12 13 14 14 15 16 26 18 27 19 28 21 22 20 32 20 33 34 23 35 24 36 25 37 25 38 39 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 -1 6 9 8 12 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 35 36 37 38 39 5.4641 6.3301 5.4641 7.2764 7.587 8.5655 8.86 6.3301 7.2764 4.5981 5.4641 7.86 3.732 4.5981 3.732 2.866 8.8762 2.866 2 2 9.8547 8.2083 10.1653 8.519 9.4975 4.0611 4.269 2.866 8.9796 9.17 9.17 2.866 1.4631 1.4631 10.2687 7.6017 10.772 8.1049 9.6901 -3.4065 -1.9065 -0.4065 -2.2112 0.3487 0.555 -1.4065 -0.9065 -0.6018 -0.9065 -2.4065 -1.4065 -0.4065 -1.9065 0.5935 -0.9065 1.5055 1.0935 -0.4065 0.5935 1.7117 2.2498 2.6622 3.2003 3.4065 -2.2165 0.9035 -1.5265 0.0935 -1.9434 -0.8696 1.7135 -0.7165 0.9035 1.2502 2.1219 2.7901 3.6618 3.9958 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 10 11 13 13 15 16 17 17 18 19 21 22 23 24 8 11 8 10 14 14 15 16 18 19 21 22 20 20 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 665 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA000000000000000000000000000000100000000306080000000000040014000001E00180000000C0881980031C082620000A803277274009204012002001B88002064C808202280D991842000609C0088C9471080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-2-amino-5-phenyl-3-(phenylhydrazono)pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-2-amino-5-phenyl-3-(phenylhydrazinylidene)-7-pyrazolo[1,5-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-2-amino-5-phenyl-3-(phenylhydrazinylidene)pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-2-amino-5-phenyl-3-(phenylhydrazinylidene)pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-2-azanyl-5-phenyl-3-(phenylhydrazinylidene)pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-2-amino-5-phenyl-3-(phenylhydrazono)pyrazolo[1,5-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14N6O/c19-17-16(22-21-13-9-5-2-6-10-13)18-20-14(11-15(25)24(18)23-17)12-7-3-1-4-8-12/h1-11,21H,(H2,19,23)/b22-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLYCSUZXNOZUQC-CJLVFECKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.12290909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=O)N3C(=N2)C(=NNC4=CC=CC=C4)C(=N3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=O)N3C(=N2)/C(=N/NC4=CC=CC=C4)/C(=N3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.12290909 25 0 0 0 1 1 0 0 1 -1