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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)

C92H104Cl4N20O10S — CID 159353148

About 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)

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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid) (PubChem CID 159353148) has the molecular formula C92H104Cl4N20O10S and a molecular weight of 1823.85 g/mol. Its IUPAC name is 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid).

Molecular Properties

• Compound Name: 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)
• PubChem CID: 159353148
• Molecular Formula: C92H104Cl4N20O10S
• Molecular Weight: 1823.85 g/mol
• Exact Mass: 1820.67
• IUPAC Name: 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)
• SMILES: 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.COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/C22H26ClN5.C21H24ClN5O.C20H22ClN5O.C19H20ClN5O2S.2C5H6O3/c1-3-15(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;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;1-28(26,27)25-10-7-14(8-11-25)19-17(16-6-9-21-12-22-16)18(23-24-19)13-2-4-15(20)5-3-13;2*1-4(6)2-3-5(7)8/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);2-6,9,14,16H,7-8,10-13H2,1H3,(H,25,26);1-5,8,13,15,27H,6-7,9-12H2,(H,24,25);2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,24);2*2-3H,1H3,(H,7,8)/b;;;;2*3-2+
• InChIKey: LHOVDXZYJCMOFE-LWYZMYSBSA-N
• XLogP: 16.30
• TPSA: 403.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1823.85
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)?

The IUPAC name of 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid) (CID 159353148) is 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid).

What is the SMILES notation for 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)?

The canonical SMILES for 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid) is 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.COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.

What is the InChIKey of 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)?

The InChIKey is LHOVDXZYJCMOFE-LWYZMYSBSA-N. The full InChI is InChI=1S/C22H26ClN5.C21H24ClN5O.C20H22ClN5O.C19H20ClN5O2S.2C5H6O3/c1-3-15(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;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;1-28(26,27)25-10-7-14(8-11-25)19-17(16-6-9-21-12-22-16)18(23-24-19)13-2-4-15(20)5-3-13;2*1-4(6)2-3-5(7)8/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);2-6,9,14,16H,7-8,10-13H2,1H3,(H,25,26);1-5,8,13,15,27H,6-7,9-12H2,(H,24,25);2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,24);2*2-3H,1H3,(H,7,8)/b;;;;2*3-2+.

What are the key properties of 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid)?

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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid) has a molecular weight of 1823.85 g/mol, XLogP of 16.30, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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;4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;bis((E)-4-oxopent-2-enoic acid) is sourced from PubChem (CID 159353148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).