51361200 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 17 8 8 7 7 7 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 3 4 4 4 5 5 5 6 6 7 7 8 9 9 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 23 23 23 22 10 12 6 7 24 8 12 25 10 26 8 9 10 13 14 12 15 16 18 27 19 28 20 29 21 30 20 21 23 22 31 22 32 33 34 35 36 37 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 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 3.3987 4.4865 5.694 2.5896 5.1588 2.8987 3.3987 4.2077 3.3987 3.8987 6.853 5.9019 2.5326 4.2647 7.0609 7.5961 8.7551 2.5326 4.2647 8.0119 8.5472 3.3987 9.7061 2 5.2876 2.5342 1.9957 4.8016 6.6001 7.4672 1.9957 4.8016 8.1408 9.0079 9.5145 10.2958 9.8977 -3.1739 3.1739 2.7521 1.4139 1.1048 2.3649 0.8261 1.4139 -0.1739 2.3649 1.465 1.774 -0.6739 -0.6739 0.4868 2.1341 0.8469 -1.6739 -1.6739 0.1778 1.8251 -2.1739 0.5379 1.2223 0.4984 2.8665 -0.3639 -0.3639 0.0719 2.7405 -1.9839 -1.9839 -0.4287 2.2399 -0.0518 0.3463 1.1276 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 8 9 9 11 11 13 14 15 16 17 17 18 19 6 7 10 8 10 13 14 15 16 18 19 20 21 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 504 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 3 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 00000371C07B3000040000000000000000000000000100000000306000000000000000014000001E02180000000C0A819820320082E200008802255250008200002405021AA8018006C80860328197319421086084008889C71888008E44000000000000008800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-chlorophenyl)-5-oxidanylidene-1,2-dihydropyrazol-4-yl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-chlorophenyl)-5-keto-3-pyrazolin-4-yl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14ClN3O2/c1-10-2-4-12(5-3-10)16(22)19-15-14(20-21-17(15)23)11-6-8-13(18)9-7-11/h2-9H,1H3,(H,19,22)(H2,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRTADBKFYTUYSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.0774544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.0774544 23 0 0 0 0 0 0 0 1 -1