5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide

C28H25FN4O4 — CID 154055134

About 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide

5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide (PubChem CID 154055134) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide
• PubChem CID: 154055134
• Molecular Formula: C28H25FN4O4
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.19
• IUPAC Name: 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide
• SMILES: COc1ccccc1C(=O)Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3cccc(F)c3)n2)c1
• InChI: InChI=1S/C28H25FN4O4/c1-37-26-8-3-2-7-21(26)27(35)31-20-11-12-25(34)22(14-20)23-15-24(18-9-10-18)33(32-23)28(36)30-16-17-5-4-6-19(29)13-17/h2-8,11-15,18,34H,9-10,16H2,1H3,(H,30,36)(H,31,35)
• InChIKey: RQGBLRKVQHKZRE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide (CID 154055134) is 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide is COc1ccccc1C(=O)Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3cccc(F)c3)n2)c1.

What is the InChIKey of 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide?

The InChIKey is RQGBLRKVQHKZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-37-26-8-3-2-7-21(26)27(35)31-20-11-12-25(34)22(14-20)23-15-24(18-9-10-18)33(32-23)28(36)30-16-17-5-4-6-19(29)13-17/h2-8,11-15,18,34H,9-10,16H2,1H3,(H,30,36)(H,31,35).

What are the key properties of 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide?

5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).