2745567 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 2 3 4 4 4 5 6 6 6 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 3 9 7 5 8 25 17 7 8 9 10 11 12 13 14 17 19 20 21 22 15 23 16 24 18 26 18 27 28 1 1 1 2 1 1 1 2 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 2.866 2.366 2.057 5.4351 6.2441 3.675 2.866 4.6261 3.366 2.866 4.9351 3.9538 3.732 2 3.732 2 5.9351 2.866 4.5707 4.4554 4.3182 3.4522 4.269 1.4631 5.4351 4.269 1.4631 6.2995 -3.1739 2.3649 1.4139 1.6926 1.1048 1.4139 0.8261 1.1048 2.3649 -0.1739 0.1538 3.1739 -0.6739 -0.6739 -1.6739 -1.6739 0.1538 -2.1739 -0.3478 2.8095 3.6755 3.5384 -0.3639 -0.3639 2.3126 -1.9839 -1.9839 -0.3478 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 4 5 6 6 8 10 10 11 13 14 15 16 3 9 7 5 8 17 7 9 11 13 14 17 15 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 283 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732000040000000000000000000000000162C0000030000000000000000001F000001E021C0000000C0EC19E243E8490730000AB03B477420092040024A70038B921346EDA0826BA81D7D380B58066D81908C94798D9E08E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-methyl-4-(1<I>H</I>-pyrazol-5-yl)-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10ClN3O/c1-8-12(11-6-7-15-16-11)13(17-18-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XHCYGHSYBRUUGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 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=C(C(=NO1)C2=CC=C(C=C2)Cl)C3=CC=NN3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)C3=CC=NN3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.0512396 18 0 0 0 0 0 0 0 1 -1