5308230 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 44 45 46 47 48 49 50 51 52 53 54 55 17 16 8 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 21 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 19 20 18 9 10 13 11 12 15 16 18 47 8 20 24 22 11 30 31 12 32 33 34 35 36 37 14 38 39 16 40 41 42 43 44 45 46 20 21 22 19 21 48 23 25 26 49 50 51 27 52 28 53 29 54 29 55 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 2 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 11.717 8.5836 6.5 3.5 2.5 6.5 10.4809 11.0687 2.5 4 2 3.5 4 5 2 5.5 9.5298 7 8 9.5298 8.5836 10.4809 10.7899 10.7899 10.1208 11.7681 10.4298 12.0771 11.4079 2.6077 1.9174 4.475 4.475 1.525 1.525 3.3923 4.0826 4.1077 3.4174 4.8923 5.5826 1.4631 1.69 2.5369 5.6077 4.9174 6.81 8.391 10.2002 10.9815 11.3796 9.5143 12.1829 10.0149 12.6835 4.9047 -0.5133 1.1575 -2.3066 -4.0387 -0.5746 -0.5176 0.2915 -2.3066 -3.1726 -3.1726 -4.0387 -1.4406 -1.4406 -4.9047 -0.5746 0.7915 0.2915 0.2915 -0.2085 1.0962 1.1005 2.0515 -1.4686 2.7947 2.2594 3.7457 3.2105 3.9536 -1.696 -2.0946 -3.5712 -2.7741 -2.7741 -3.5712 -4.6492 -4.2507 -0.83 -1.2285 -2.0512 -1.6526 -4.5947 -5.4416 -5.2147 0.036 -0.3625 -1.1115 1.6855 -1.6602 -2.0583 -1.277 2.6658 1.7987 4.2065 3.3394 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 17 17 17 19 23 23 25 26 27 28 19 20 8 20 22 20 21 22 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 553 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 1 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 00000371E07BA0004400000000000000000000000001624000003C400000000016000001FC00001E06180000000C0AC1DE243281D3C80008AE0325725400931480658D1858D8B92846D80860B2E1D7D194A50C609E00E8C9871889C09E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-5-thieno[2,3-c]pyrazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-1-methyl-<I>N</I>-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazino)propyl]thieno[2,3-c]pyrazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDBKSQZFDAPJNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.1546593 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26ClN5OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.1546593 29 0 0 0 0 0 0 0 1 -1