8393 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 8 8 7 7 7 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 1 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 14 14 14 15 15 15 7 13 13 4 6 7 10 13 14 15 8 9 16 11 17 18 19 20 21 22 11 12 23 24 25 26 27 28 29 30 31 32 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 4.4374 3.9021 6.1974 7.0064 2.7431 6.1974 5.3884 7.0634 5.3314 6.6974 5.6974 7.2852 3.6942 2 2.5352 6.1974 6.7534 7.6004 7.3734 5.0214 4.7945 5.6414 5.333 7.7868 7.6496 6.7836 2.4149 1.5392 1.5851 1.9288 2.4063 3.1417 -0.1452 1.5021 -0.4239 0.1639 0.215 -1.4239 0.1639 -1.9239 -1.9239 1.1149 1.1149 1.9239 0.524 0.8841 -0.7632 -2.0439 -2.4609 -2.2339 -1.387 -1.387 -2.2339 -2.4609 1.6165 1.5595 2.4255 2.2884 1.3448 1.2989 0.4233 -0.6343 -1.3696 -0.8921 8 8 8 8 8 3 3 4 7 10 4 7 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 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 0 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 00000371E0733000000000000000000000000000000160000000000000000000000000018000001E00080000000828C19604328C93080400AA0124625C00900C0021A2001058203E6C1804260044E1CA0C9628460A18C060000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-isopropyl-5-methyl-pyrazol-3-yl) N,N-dimethylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethylcarbamic acid (5-methyl-2-propan-2-yl-3-pyrazolyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-propan-2-ylpyrazol-3-yl) <I>N</I>,<I>N</I>-dimethylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-propan-2-ylpyrazol-3-yl) N,N-dimethylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methyl-2-propan-2-yl-pyrazol-3-yl) N,N-dimethylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethylcarbamic acid (2-isopropyl-5-methyl-pyrazol-3-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H17N3O2/c1-7(2)13-9(6-8(3)11-13)15-10(14)12(4)5/h6-7H,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RNNBHZYEKNHLKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.132076794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H17N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.132076794 15 0 0 0 0 0 0 0 1 -1