4961662 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 17 16 8 8 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 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 16 10 17 11 19 12 6 7 12 9 8 10 20 9 21 22 11 13 14 16 15 23 18 24 17 25 26 27 28 19 29 30 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 7 5 8 10 20 3 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 6.2441 2.809 6.1569 4.5121 5.3781 6.1871 4.5691 4.8781 5.8781 3.618 6.4659 5.3781 3.309 7.4659 2.309 6.2441 2 7.7749 6.9659 4.1307 4.9429 4.2717 3.6734 7.8303 1.9446 6.8547 6.4562 1.4103 8.3646 6.9659 -3.1934 0.1732 2.6056 -2.1934 -0.6934 -0.1056 -0.1056 0.8455 0.8455 -0.4146 1.6545 -1.6934 -1.3656 1.6545 -1.3656 -2.1934 -0.4146 2.6056 3.1934 0.3328 1.4621 0.9744 -1.8672 1.1529 -1.8672 -2.301 -1.6107 -0.223 2.7972 3.8134 8 8 8 8 3 8 8 8 8 8 8 2 2 3 3 7 10 11 13 14 15 18 10 17 11 19 10 13 14 15 18 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073300044000000000000000000000000012244000000000000000000000001E000001E0608000000082FE5D046B00582000448AC01A97290049308802428105A88193E0CD84C26B2A4B51BC61928E4CE11A8A987BCC8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-[5-(2-furyl)-3-(2-thienyl)-3,4-dihydropyrazol-2-yl]ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-[5-(2-furanyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-1-[3-(2-furyl)-5-(2-thienyl)-2-pyrazolin-1-yl]ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H11ClN2O2S/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBZGUXCOHGXIRI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0229765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11ClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.76 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(N(N=C1C2=CC=CO2)C(=O)CCl)C3=CC=CS3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(N(N=C1C2=CC=CO2)C(=O)CCl)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0229765 19 1 0 1 0 0 0 0 1 -1