1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide

C28H37N5O3 — CID 11540457

About 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide

1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide (PubChem CID 11540457) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide
• PubChem CID: 11540457
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide
• SMILES: COc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(C(=O)NCC(C)(C)C)cn2)c1
• InChI: InChI=1S/C28H37N5O3/c1-17-9-10-18(11-23(17)33-15-19(14-31-33)25(34)30-16-27(2,3)4)26(35)32-22-13-20(28(5,6)7)12-21(29)24(22)36-8/h9-15H,16,29H2,1-8H3,(H,30,34)(H,32,35)
• InChIKey: BIDMZWZNHZMZRB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.10
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-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide (CID 11540457) is 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide is COc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(C(=O)NCC(C)(C)C)cn2)c1.

What is the InChIKey of 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide?

The InChIKey is BIDMZWZNHZMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-17-9-10-18(11-23(17)33-15-19(14-31-33)25(34)30-16-27(2,3)4)26(35)32-22-13-20(28(5,6)7)12-21(29)24(22)36-8/h9-15H,16,29H2,1-8H3,(H,30,34)(H,32,35).

What are the key properties of 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide?

1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11540457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).