2393574 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 15 15 16 16 17 8 14 28 14 5 6 8 10 7 18 19 11 12 9 10 14 13 15 20 16 21 22 23 24 17 25 17 26 27 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 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 3.0934 6.216 4.6337 3.732 4.6456 2.866 2.866 3.8366 4.8147 5.3147 3.732 2 6.3092 5.2215 3.732 2 2.866 2.654 2.2554 4.269 1.4631 6.2444 6.9258 6.3741 4.269 1.4631 2.866 6.4682 1.9512 2.508 3.2125 0.2875 -0.1192 -0.2125 -1.2125 1.282 1.4899 0.6239 -1.7125 -1.7125 0.5194 2.4035 -2.7125 -2.7125 -3.2125 0.3701 -0.3202 -1.4025 -1.4025 -0.0972 0.4546 1.136 -3.0225 -3.0225 -3.8325 3.0744 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 8 9 11 12 15 16 5 8 10 11 12 9 10 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 282 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300004000000000000000000000000016000000030000000000000000001C000001E02080800000C0AC19E24328892080200AA0324F24C0092040025840018D821384ED808263AC1D3D184F588668800C8DD471080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CVLDMRYLTARUHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.0509053 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H11ClN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.0509053 17 0 0 0 0 0 0 0 1 -1