60210722 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 8 7 7 7 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 3 8 9 7 11 5 8 18 31 18 32 33 10 12 10 13 14 19 20 21 22 23 24 25 15 26 16 27 17 28 17 29 30 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 4 -1 5 8 10 2 2 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 6.887 3.7601 2.9511 5.5202 5.7281 7.4223 3.2601 4.5691 3.7601 4.2601 2 2.6723 2.894 4.6261 2.894 4.6261 3.7601 6.6791 4.6245 1.8084 1.4103 2.1916 3.1739 2.3079 2.1707 2.3571 5.163 2.3571 5.163 3.7601 5.2673 8.0119 7.2934 -1.6605 0.3261 0.9139 0.6048 -0.3733 -0.0132 1.8649 0.9139 -0.6739 1.8649 0.6048 2.6739 -1.1739 -1.1739 -2.1739 -2.1739 -2.6739 -0.6823 2.3665 1.1945 0.4132 0.0152 3.0384 3.1755 2.3095 -0.8639 -0.8639 -2.4839 -2.4839 -3.2939 -0.7882 -0.2048 0.5933 8 8 8 8 8 8 8 8 8 8 8 2 2 3 7 8 9 9 13 14 15 16 3 8 7 10 10 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A000000000000000000000000000000100000000300000000000000000010000001E0018000000080881100433C082620000A800266270009204002102001F8800186498082022C09991842008708800C8C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolylidene)amino]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(<I>Z</I>)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolin-3-ylidene)amino]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H15N5O/c1-9-8-11(14-15-12(13)18)17(16(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,13,15,18)/b14-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QWZJTQTXIQKBRQ-KAMYIIQDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.12766012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NNC(=O)N)N(N1C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C/C(=N/NC(=O)N)/N(N1C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.12766012 18 0 0 0 1 1 0 0 1 -1