bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride

C115H133Cl6N25O9S — CID 161454180

About bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride

bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride (PubChem CID 161454180) has the molecular formula C115H133Cl6N25O9S and a molecular weight of 2254.28 g/mol. Its IUPAC name is bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride.

Molecular Properties

• Compound Name: bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride
• PubChem CID: 161454180
• Molecular Formula: C115H133Cl6N25O9S
• Molecular Weight: 2254.28 g/mol
• Exact Mass: 2249.86
• IUPAC Name: bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride
• SMILES: C=S(C)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CC(=O)/C=C/C(=O)O.CC(=O)/C=C/C(=O)O.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.Cl.OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/2C22H26ClN5.C21H24ClN5O.C20H22ClN5OS.C20H22ClN5O.2C5H6O3.ClH/c2*1-3-15(2)28-12-9-17(10-13-28)22-20(19-8-11-24-14-25-19)21(26-27-22)16-4-6-18(23)7-5-16;1-28-13-12-27-10-7-16(8-11-27)21-19(18-6-9-23-14-24-18)20(25-26-21)15-2-4-17(22)5-3-15;1-28(2,27)26-11-8-15(9-12-26)20-18(17-7-10-22-13-23-17)19(24-25-20)14-3-5-16(21)6-4-14;21-16-3-1-14(2-4-16)19-18(17-5-8-22-13-23-17)20(25-24-19)15-6-9-26(10-7-15)11-12-27;2*1-4(6)2-3-5(7)8;/h2*4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);2-6,9,14,16H,7-8,10-13H2,1H3,(H,25,26);3-7,10,13,15H,1,8-9,11-12H2,2H3,(H,24,25);1-5,8,13,15,27H,6-7,9-12H2,(H,24,25);2*2-3H,1H3,(H,7,8);1H/b;;;;;2*3-2+
• InChIKey: ALVZTYQRPYFKQO-GEJJKGHESA-N
• XLogP: 22.18
• TPSA: 443.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.28
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride?

The IUPAC name of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride (CID 161454180) is bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride.

What is the SMILES notation for bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride?

The canonical SMILES for bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride is C=S(C)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CC(=O)/C=C/C(=O)O.CC(=O)/C=C/C(=O)O.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.Cl.OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.

What is the InChIKey of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride?

The InChIKey is ALVZTYQRPYFKQO-GEJJKGHESA-N. The full InChI is InChI=1S/2C22H26ClN5.C21H24ClN5O.C20H22ClN5OS.C20H22ClN5O.2C5H6O3.ClH/c2*1-3-15(2)28-12-9-17(10-13-28)22-20(19-8-11-24-14-25-19)21(26-27-22)16-4-6-18(23)7-5-16;1-28-13-12-27-10-7-16(8-11-27)21-19(18-6-9-23-14-24-18)20(25-26-21)15-2-4-17(22)5-3-15;1-28(2,27)26-11-8-15(9-12-26)20-18(17-7-10-22-13-23-17)19(24-25-20)14-3-5-16(21)6-4-14;21-16-3-1-14(2-4-16)19-18(17-5-8-22-13-23-17)20(25-24-19)15-6-9-26(10-7-15)11-12-27;2*1-4(6)2-3-5(7)8;/h2*4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);2-6,9,14,16H,7-8,10-13H2,1H3,(H,25,26);3-7,10,13,15H,1,8-9,11-12H2,2H3,(H,24,25);1-5,8,13,15,27H,6-7,9-12H2,(H,24,25);2*2-3H,1H3,(H,7,8);1H/b;;;;;2*3-2+;.

What are the key properties of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride?

bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride has a molecular weight of 2254.28 g/mol, XLogP of 22.18, 29 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;bis((E)-4-oxopent-2-enoic acid);hydrochloride is sourced from PubChem (CID 161454180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).