60813 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 34 35 36 37 38 39 40 41 42 43 17 7 7 7 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 21 22 20 8 9 10 11 12 16 7 15 17 16 18 16 19 21 11 23 24 12 25 26 13 27 28 29 30 31 32 14 33 34 15 35 36 37 38 20 39 22 40 22 41 21 42 43 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 5.6859 2.866 2.866 4.5981 3.732 2 3.7891 3.732 2 2.866 3.732 2 3.732 3.732 4.5981 2.866 5.4071 3.732 2 5.0981 4.0981 2.866 4.3426 3.9441 1.788 1.3894 2.654 2.2554 3.9441 4.3426 1.3894 1.788 3.9441 4.3426 3.52 3.1215 4.8101 5.2087 5.9967 4.269 1.4631 3.7336 2.866 5.6739 -0.6739 -2.6739 3.3261 -4.1739 -4.1739 3.9139 -1.1739 -1.1739 0.3261 -2.1739 -2.1739 0.8261 1.8261 2.3261 -3.6739 3.9139 -5.1739 -5.1739 4.8649 4.8649 -5.6739 -1.2816 -0.5913 -0.5913 -1.2816 0.9087 0.2184 -2.7565 -2.0663 -2.0663 -2.7565 0.2435 0.9337 2.4087 1.7184 1.7435 2.4337 3.7223 -5.4839 -5.4839 5.3665 -6.2939 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 17 18 19 20 7 17 16 18 16 19 21 20 22 22 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07380000400000000000000000000000001600000002C580000000000000001E000001C02080000000802C112243D9097081000A200306764009084291183A019502038641080488040C940548408080802C000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4-chloro-1-pyrazolyl)butyl]-1-piperazinyl]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4-chloranylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazino]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHCPKWJUALHOPH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.1516224 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H21ClN6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.82 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.1516224 22 0 0 0 0 0 0 0 1 -1