819028 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 10 4 7 10 6 19 7 11 8 9 8 20 13 14 12 12 15 21 16 22 17 23 24 25 26 18 27 18 28 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 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 10.1279 3.732 4.5981 5.5443 3.732 6.1279 4.5981 5.5443 7.1279 3.732 2.866 2.866 7.6279 7.6279 2 8.6279 8.6279 9.1279 5.7369 5.7369 2.3291 7.3179 7.3179 2.31 1.4631 1.69 8.9379 8.9379 0.5 -1.5 -0 -0.3047 1.5 0.5 1 1.3047 0.5 -0.5 1 -0 -0.366 1.366 1.5 -0.366 1.366 0.5 -0.8941 1.894 -0.31 -0.903 1.903 2.0369 1.81 0.9631 -0.903 1.903 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 5 5 6 7 9 9 10 11 13 14 16 17 4 7 10 6 7 11 8 8 13 14 12 12 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732000040000000000000000000000000100000000304000000000000040010000001E02180000000C0A819820330082620000A802277274008200012007001BA8001006D8082022819B118020006084008889471080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-methyl-1<I>H</I>-pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10ClN3O/c1-8-6-13(18)17-12(15-8)7-11(16-17)9-2-4-10(14)5-3-9/h2-7,16H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSNCMIIYUCPGDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.0512396 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)N2C(=N1)C=C(N2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)N2C(=N1)C=C(N2)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.0512396 18 0 0 0 0 0 0 0 1 11