3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide

C32H32Cl2N4O3 — CID 154054937

About 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide

3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154054937) has the molecular formula C32H32Cl2N4O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154054937
• Molecular Formula: C32H32Cl2N4O3
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.19
• IUPAC Name: 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c(-c3cc(C4CCC4)n(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)c2)cc1
• InChI: InChI=1S/C32H32Cl2N4O3/c1-32(2,3)22-10-8-21(9-11-22)30(40)36-23-12-14-29(39)24(16-23)27-17-28(20-5-4-6-20)38(37-27)31(41)35-18-19-7-13-25(33)26(34)15-19/h7-17,20,39H,4-6,18H2,1-3H3,(H,35,41)(H,36,40)
• InChIKey: IIFPIDBUAIMKSG-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide (CID 154054937) is 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c(-c3cc(C4CCC4)n(C(=O)NCc4ccc(Cl)c(Cl)c4)n3)c2)cc1.

What is the InChIKey of 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is IIFPIDBUAIMKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O3/c1-32(2,3)22-10-8-21(9-11-22)30(40)36-23-12-14-29(39)24(16-23)27-17-28(20-5-4-6-20)38(37-27)31(41)35-18-19-7-13-25(33)26(34)15-19/h7-17,20,39H,4-6,18H2,1-3H3,(H,35,41)(H,36,40).

What are the key properties of 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide?

3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 591.54 g/mol, XLogP of 8.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154054937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).