4522503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 8 9 10 2 3 6 5 4 7 5 11 8 12 13 14 9 10 15 16 1 1 1 2 2 1 1 1 1 1 1 1 3 3 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.04 3.231 4.849 4.54 3.54 4.04 5.8001 2.9522 6.7511 2.3644 4.9044 3.42 4.04 4.66 7.3408 2 -1.3292 -0.7414 -0.7414 0.2096 0.2096 -2.3292 -1.0505 1.0186 -1.3595 1.8276 0.7112 -2.3292 -2.9492 -2.3292 -1.5511 2.3292 8 8 8 8 8 1 1 2 3 4 2 3 5 4 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 214 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 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 0000037180730000000000000000000000000000000160000000000000000000000000018000001C00080000000808811604328092080000E2192462440890040021820010582038641800200240C0D00484086008004848020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3,5-diethynyl-1-methyl-pyrazole IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3,5-diethynyl-1-methylpyrazole IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3,5-diethynyl-1-methylpyrazole IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,5-diethynyl-1-methyl-pyrazole IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3,5-diethynyl-1-methyl-pyrazole InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H6N2/c1-4-7-6-8(5-2)10(3)9-7/h1-2,6H,3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PDALZRINUFBPSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.053098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H6N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.14664 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN1C(=CC(=N1)C#C)C#C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN1C(=CC(=N1)C#C)C#C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 17.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.053098 10 0 0 0 0 0 0 0 1 1