N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide

C27H27FN6O — CID 51129539

About N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide

N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 51129539) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
• PubChem CID: 51129539
• Molecular Formula: C27H27FN6O
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
• SMILES: Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1
• InChI: InChI=1S/C27H27FN6O/c1-19-24(20(2)34(32-19)16-6-15-29)13-14-25(35)31-27-26(22-9-11-23(28)12-10-22)30-18-33(27)17-21-7-4-3-5-8-21/h3-5,7-12,18H,6,13-14,16-17H2,1-2H3,(H,31,35)
• InChIKey: TVJSSHXJQVALLQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?

The IUPAC name of N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (CID 51129539) is N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.

What is the SMILES notation for N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?

The canonical SMILES for N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1.

What is the InChIKey of N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?

The InChIKey is TVJSSHXJQVALLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-19-24(20(2)34(32-19)16-6-15-29)13-14-25(35)31-27-26(22-9-11-23(28)12-10-22)30-18-33(27)17-21-7-4-3-5-8-21/h3-5,7-12,18H,6,13-14,16-17H2,1-2H3,(H,31,35).

What are the key properties of N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?

N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 470.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 51129539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).