N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

C25H33FN4O3 — CID 93133565

About N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (PubChem CID 93133565) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
• PubChem CID: 93133565
• Molecular Formula: C25H33FN4O3
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.25
• IUPAC Name: N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
• SMILES: COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C25H33FN4O3/c1-25(2,3)16-23(31)29(13-14-33-5)17-24(32)30-22(18-8-10-19(26)11-9-18)15-20(27-30)21-7-6-12-28(21)4/h6-12,22H,13-17H2,1-5H3/t22-/m1/s1
• InChIKey: FPPCUODLAJJAPS-JOCHJYFZSA-N
• XLogP: 3.75
• TPSA: 67.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The IUPAC name of N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (CID 93133565) is N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

What is the SMILES notation for N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The canonical SMILES for N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)CC(C)(C)C.

What is the InChIKey of N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The InChIKey is FPPCUODLAJJAPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-25(2,3)16-23(31)29(13-14-33-5)17-24(32)30-22(18-8-10-19(26)11-9-18)15-20(27-30)21-7-6-12-28(21)4/h6-12,22H,13-17H2,1-5H3/t22-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide has a molecular weight of 456.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 93133565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).