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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid)

C78H90Cl3N15O12 — CID 160801422

About 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid)

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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid) (PubChem CID 160801422) has the molecular formula C78H90Cl3N15O12 and a molecular weight of 1536.03 g/mol. Its IUPAC name is 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid).

Molecular Properties

• Compound Name: 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid)
• PubChem CID: 160801422
• Molecular Formula: C78H90Cl3N15O12
• Molecular Weight: 1536.03 g/mol
• Exact Mass: 1533.60
• IUPAC Name: 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid)
• SMILES: CC(=O)/C=C/C(=O)O.CC(=O)/C=C/C(=O)O.CC(=O)/C=C/C(=O)O.CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/C22H26ClN5O.C21H24ClN5O.C20H22ClN5O.3C5H6O3/c1-22(2,29)13-28-11-8-16(9-12-28)21-19(18-7-10-24-14-25-18)20(26-27-21)15-3-5-17(23)6-4-15;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;3*1-4(6)2-3-5(7)8/h3-7,10,14,16,29H,8-9,11-13H2,1-2H3,(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);3*2-3H,1H3,(H,7,8)/b;;;3*3-2+
• InChIKey: SDCSSQDIUOTISU-SFOWNYGUSA-N
• XLogP: 12.16
• TPSA: 385.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.03
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid) (CID 160801422) is 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid).

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

The canonical SMILES for 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid) is CC(=O)/C=C/C(=O)O.CC(=O)/C=C/C(=O)O.CC(=O)/C=C/C(=O)O.CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.COCCN1CCC(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-[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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid)?

The InChIKey is SDCSSQDIUOTISU-SFOWNYGUSA-N. The full InChI is InChI=1S/C22H26ClN5O.C21H24ClN5O.C20H22ClN5O.3C5H6O3/c1-22(2,29)13-28-11-8-16(9-12-28)21-19(18-7-10-24-14-25-18)20(26-27-21)15-3-5-17(23)6-4-15;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;3*1-4(6)2-3-5(7)8/h3-7,10,14,16,29H,8-9,11-13H2,1-2H3,(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);3*2-3H,1H3,(H,7,8)/b;;;3*3-2+.

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

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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid) has a molecular weight of 1536.03 g/mol, XLogP of 12.16, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;tris((E)-4-oxopent-2-enoic acid) is sourced from PubChem (CID 160801422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).