5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide

C27H21Cl2FN4O3 — CID 135486127

About 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide

5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 135486127) has the molecular formula C27H21Cl2FN4O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 135486127
• Molecular Formula: C27H21Cl2FN4O3
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.10
• IUPAC Name: 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H21Cl2FN4O3/c28-19-5-3-6-20(29)25(19)26(36)32-17-10-11-18(24(35)12-17)22-13-23(15-8-9-15)34(33-22)27(37)31-14-16-4-1-2-7-21(16)30/h1-7,10-13,15,35H,8-9,14H2,(H,31,37)(H,32,36)
• InChIKey: SWCBBHNHNSKZBO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 135486127) is 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1c(Cl)cccc1Cl.

What is the InChIKey of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is SWCBBHNHNSKZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O3/c28-19-5-3-6-20(29)25(19)26(36)32-17-10-11-18(24(35)12-17)22-13-23(15-8-9-15)34(33-22)27(37)31-14-16-4-1-2-7-21(16)30/h1-7,10-13,15,35H,8-9,14H2,(H,31,37)(H,32,36).

What are the key properties of 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 539.39 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 135486127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).