4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride

C88H101Cl6N19O2 — CID 158275053

About 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride

4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride (PubChem CID 158275053) has the molecular formula C88H101Cl6N19O2 and a molecular weight of 1669.62 g/mol. Its IUPAC name is 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride.

Molecular Properties

• Compound Name: 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride
• PubChem CID: 158275053
• Molecular Formula: C88H101Cl6N19O2
• Molecular Weight: 1669.62 g/mol
• Exact Mass: 1665.65
• IUPAC Name: 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride
• SMILES: C.C#CCN1CCC(Nc2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccccc2)CC1.CC(C)(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.Cl.Cl.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/C23H23ClN4.2C22H26ClN5.C20H20ClN5O2.CH4.2ClH/c1-2-14-28-15-12-20(13-16-28)25-23-21(17-6-4-3-5-7-17)22(26-27-23)18-8-10-19(24)11-9-18;1-22(2,3)28-12-9-16(10-13-28)21-19(18-8-11-24-14-25-18)20(26-27-21)15-4-6-17(23)7-5-15;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;21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;;;/h1,3-11,20H,12-16H2,(H2,25,26,27);4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,26,27);4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1H4;2*1H
• InChIKey: RMRRITSNVCTIIJ-UHFFFAOYSA-N
• XLogP: 19.60
• TPSA: 254.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.62
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride?

The IUPAC name of 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride (CID 158275053) is 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride.

What is the SMILES notation for 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride?

The canonical SMILES for 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride is C.C#CCN1CCC(Nc2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccccc2)CC1.CC(C)(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.Cl.Cl.O=C(CO)N1CCC(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-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride?

The InChIKey is RMRRITSNVCTIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4.2C22H26ClN5.C20H20ClN5O2.CH4.2ClH/c1-2-14-28-15-12-20(13-16-28)25-23-21(17-6-4-3-5-7-17)22(26-27-23)18-8-10-19(24)11-9-18;1-22(2,3)28-12-9-16(10-13-28)21-19(18-8-11-24-14-25-18)20(26-27-21)15-4-6-17(23)7-5-15;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;21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;;;/h1,3-11,20H,12-16H2,(H2,25,26,27);4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,26,27);4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1H4;2*1H.

What are the key properties of 4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride?

4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride has a molecular weight of 1669.62 g/mol, XLogP of 19.60, 17 rotatable bonds, 6 hydrogen bond donors, and 16 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-[5-(1-tert-butylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;N-[5-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl]-1-prop-2-ynylpiperidin-4-amine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;methane;dihydrochloride is sourced from PubChem (CID 158275053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).