5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide

C29H27FN4O3 — CID 154055856

About 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide

5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154055856) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154055856
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: CCc1ccc(C(=O)Nc2ccc(-c3cc(C4CC4)n(C(=O)NCc4ccccc4F)n3)c(O)c2)cc1
• InChI: InChI=1S/C29H27FN4O3/c1-2-18-7-9-20(10-8-18)28(36)32-22-13-14-23(27(35)15-22)25-16-26(19-11-12-19)34(33-25)29(37)31-17-21-5-3-4-6-24(21)30/h3-10,13-16,19,35H,2,11-12,17H2,1H3,(H,31,37)(H,32,36)
• InChIKey: UDXCLMVLXJFPBQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 154055856) is 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is CCc1ccc(C(=O)Nc2ccc(-c3cc(C4CC4)n(C(=O)NCc4ccccc4F)n3)c(O)c2)cc1.

What is the InChIKey of 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is UDXCLMVLXJFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-2-18-7-9-20(10-8-18)28(36)32-22-13-14-23(27(35)15-22)25-16-26(19-11-12-19)34(33-25)29(37)31-17-21-5-3-4-6-24(21)30/h3-10,13-16,19,35H,2,11-12,17H2,1H3,(H,31,37)(H,32,36).

What are the key properties of 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).