45280985 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 9 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 18 18 18 17 17 17 12 13 6 10 11 7 27 14 9 15 16 12 21 22 13 19 20 25 26 23 24 15 16 17 18 28 29 30 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 6 14 15 16 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 2 2.642 3.2601 5.5772 5.5772 5.5772 4.7111 4.2111 5.2111 6.4432 4.7111 6.4432 4.7111 4.7111 3.9021 5.5202 2.9511 6.4712 4.1006 4.4991 6.6552 7.0538 4.4991 4.1006 7.0538 6.6552 6.1141 6.6628 7.0609 6.2796 -1.4503 -2.7104 -0.8083 3.0194 1.0194 0.0194 -0.4806 -3.0194 -3.0194 1.5194 1.5194 2.5194 2.5194 -1.4806 -2.0684 -2.0684 -1.7594 -1.7594 1.6271 0.9368 0.9368 1.6271 3.102 2.4118 2.4118 3.102 -0.2906 -2.349 -1.5678 -1.1697 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 409 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C073A1800000000000000000000000000001000000002C0000000000000000000000001F00180000000808E180160200020204002001002000000000000000001020003800000200020000000300000000009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(E)-[3-methyl-5-(trifluoromethyl)-4-pyrazolylidene]amino]-4-morpholinamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]morpholin-4-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]-morpholino-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12F3N5O/c1-6-7(8(15-13-6)9(10,11)12)14-16-17-2-4-18-5-3-17/h16H,2-5H2,1H3/b14-7+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MKLVRTZSYRXTJQ-VGOFMYFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 263.099395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12F3N5O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 263.21969 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=NN=C(C1=NNN2CCOCC2)C(F)(F)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC\1=NN=C(/C1=N/NN2CCOCC2)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 61.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 263.099395 18 0 0 0 1 1 0 0 1 3