N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

C28H22FN3O4 — CID 135785513

About N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135785513) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 135785513
• Molecular Formula: C28H22FN3O4
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
• SMILES: Cc1cc(O)c(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)[nH]n2)cc1C
• InChI: InChI=1S/C28H22FN3O4/c1-14-8-9-17(12-20(14)29)26(34)27-25(18-6-4-5-7-24(18)36-27)30-28(35)22-13-21(31-32-22)19-10-15(2)16(3)11-23(19)33/h4-13,33H,1-3H3,(H,30,35)(H,31,32)
• InChIKey: IPCCYOQJCDQGNU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 135785513) is N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1cc(O)c(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)[nH]n2)cc1C.

What is the InChIKey of N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is IPCCYOQJCDQGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4/c1-14-8-9-17(12-20(14)29)26(34)27-25(18-6-4-5-7-24(18)36-27)30-28(35)22-13-21(31-32-22)19-10-15(2)16(3)11-23(19)33/h4-13,33H,1-3H3,(H,30,35)(H,31,32).

What are the key properties of N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide?

N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).