1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H21F4N5O — CID 112843560

About 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112843560) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 112843560
• Molecular Formula: C24H21F4N5O
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.17
• IUPAC Name: 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(C)c1nccn1Cc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1
• InChI: InChI=1S/C24H21F4N5O/c1-15(2)22-29-10-11-32(22)14-16-6-5-7-17(12-16)31-23(34)18-13-30-33(21(18)24(26,27)28)20-9-4-3-8-19(20)25/h3-13,15H,14H2,1-2H3,(H,31,34)
• InChIKey: KOCCLJDZCGWSCQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112843560) is 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)c1nccn1Cc1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1.

What is the InChIKey of 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is KOCCLJDZCGWSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O/c1-15(2)22-29-10-11-32(22)14-16-6-5-7-17(12-16)31-23(34)18-13-30-33(21(18)24(26,27)28)20-9-4-3-8-19(20)25/h3-13,15H,14H2,1-2H3,(H,31,34).

What are the key properties of 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112843560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).