1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C35H41ClN6O3 — CID 68825067

About 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68825067) has the molecular formula C35H41ClN6O3 and a molecular weight of 629.21 g/mol. Its IUPAC name is 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 68825067
• Molecular Formula: C35H41ClN6O3
• Molecular Weight: 629.21 g/mol
• Exact Mass: 628.29
• IUPAC Name: 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1
• InChI: InChI=1S/C35H41ClN6O3/c1-22-6-12-26(13-7-22)42-32(21-31(40-42)35(2,3)4)39-34(44)38-25-10-8-23(9-11-25)18-24-14-16-41(17-15-24)33(43)27-19-28(36)29(37)20-30(27)45-5/h6-13,19-21,24H,14-18,37H2,1-5H3,(H2,38,39,44)
• InChIKey: HJENRJXHGBVRRN-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.21
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68825067) is 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is COc1cc(N)c(Cl)cc1C(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is HJENRJXHGBVRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O3/c1-22-6-12-26(13-7-22)42-32(21-31(40-42)35(2,3)4)39-34(44)38-25-10-8-23(9-11-25)18-24-14-16-41(17-15-24)33(43)27-19-28(36)29(37)20-30(27)45-5/h6-13,19-21,24H,14-18,37H2,1-5H3,(H2,38,39,44).

What are the key properties of 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 629.21 g/mol, XLogP of 7.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68825067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).