5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide

C28H29N5O4 — CID 154055247

About 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide

5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154055247) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154055247
• Molecular Formula: C28H29N5O4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.22
• IUPAC Name: 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
• SMILES: COc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4cccn4C)cc3O)cc2C2CCC2)cc1
• InChI: InChI=1S/C28H29N5O4/c1-32-14-4-7-24(32)27(35)30-20-10-13-22(26(34)15-20)23-16-25(19-5-3-6-19)33(31-23)28(36)29-17-18-8-11-21(37-2)12-9-18/h4,7-16,19,34H,3,5-6,17H2,1-2H3,(H,29,36)(H,30,35)
• InChIKey: PYGADRPYLMGKKE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 110.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide (CID 154055247) is 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide is COc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4cccn4C)cc3O)cc2C2CCC2)cc1.

What is the InChIKey of 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is PYGADRPYLMGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-32-14-4-7-24(32)27(35)30-20-10-13-22(26(34)15-20)23-16-25(19-5-3-6-19)33(31-23)28(36)29-17-18-8-11-21(37-2)12-9-18/h4,7-16,19,34H,3,5-6,17H2,1-2H3,(H,29,36)(H,30,35).

What are the key properties of 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).