49795659 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 17 8 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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 17 13 5 9 28 11 13 29 7 7 8 12 10 15 16 10 13 24 14 25 26 17 27 19 20 18 30 31 32 33 18 34 21 35 22 36 23 37 23 38 39 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 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 35 36 37 38 39 9.3857 6.9726 8.1537 5.5714 8.4627 7.6537 7.6537 6.7876 7.1537 6.8446 4.9836 8.5197 6.5659 3.989 6.7876 5.9216 8.5197 7.6537 3.5823 3.4013 2.5878 2.4067 2 6.255 5.5408 4.8127 9.0566 8.5181 5.3192 6.2507 6.2316 5.3847 5.6116 7.6537 3.9467 3.6534 2.3356 2.0423 1.3834 -3.3784 2.883 1.1604 1.8649 0.2094 -1.3784 -0.3784 -1.8784 1.1604 0.2094 2.6739 -1.8784 1.9694 2.5694 -2.8784 -1.3784 -2.8784 -3.3784 1.6559 3.3784 1.5513 3.2739 2.3603 0.0178 2.9457 3.2699 -1.5684 1.662 1.2985 -3.1884 -0.8415 -1.0684 -1.9154 -3.9984 1.1543 3.9448 0.9849 3.7755 2.2955 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 6 7 8 9 12 14 14 15 17 19 20 21 22 5 9 7 8 12 10 15 10 17 19 20 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200004000000000000000000000000016000000030600000000000000001D000001E02180000000C0AC19E24328092E30000AA032572500092040026070018B9A1B866D80860B281D7D194A508609E0088C9871C88C08E84000020001000000800004000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(5-chloro-2-methyl-phenyl)-1H-pyrazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(5-chloro-2-methylphenyl)-N-(phenylmethyl)-1H-pyrazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-3-(5-chloro-2-methylphenyl)-1<I>H</I>-pyrazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(5-chloro-2-methylphenyl)-1H-pyrazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(5-chloranyl-2-methyl-phenyl)-N-(phenylmethyl)-1H-pyrazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(5-chloro-2-methyl-phenyl)-1H-pyrazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16ClN3O/c1-12-7-8-14(19)9-15(12)16-10-17(22-21-16)18(23)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,23)(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZZWDWBVZQSWFJR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.0981898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.0981898 23 0 0 0 0 0 0 0 1 -1