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

C34H40N6O3 — CID 68824877

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

1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68824877) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 68824877
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccc(O)c(N)c4)CC3)cc2)cc1
• InChI: InChI=1S/C34H40N6O3/c1-22-5-12-27(13-6-22)40-31(21-30(38-40)34(2,3)4)37-33(43)36-26-10-7-23(8-11-26)19-24-15-17-39(18-16-24)32(42)25-9-14-29(41)28(35)20-25/h5-14,20-21,24,41H,15-19,35H2,1-4H3,(H2,36,37,43)
• InChIKey: JHSDLPCMWBCQTD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 125.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68824877) is 1-[4-[[1-(3-amino-4-hydroxybenzoyl)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-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccc(O)c(N)c4)CC3)cc2)cc1.

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

The InChIKey is JHSDLPCMWBCQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-22-5-12-27(13-6-22)40-31(21-30(38-40)34(2,3)4)37-33(43)36-26-10-7-23(8-11-26)19-24-15-17-39(18-16-24)32(42)25-9-14-29(41)28(35)20-25/h5-14,20-21,24,41H,15-19,35H2,1-4H3,(H2,36,37,43).

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

1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 580.73 g/mol, XLogP of 6.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68824877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).