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

C22H27ClN4O3 — CID 93133503

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

N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (PubChem CID 93133503) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 93133503
• Molecular Formula: C22H27ClN4O3
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.18
• IUPAC Name: N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
• SMILES: CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C22H27ClN4O3/c1-4-21(28)26(12-13-30-3)15-22(29)27-20(16-7-9-17(23)10-8-16)14-18(24-27)19-6-5-11-25(19)2/h5-11,20H,4,12-15H2,1-3H3/t20-/m1/s1
• InChIKey: FKKXBTPUWFTFIC-HXUWFJFHSA-N
• XLogP: 3.24
• TPSA: 67.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	3.24
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-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (CID 93133503) is N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

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

The canonical SMILES for N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is FKKXBTPUWFTFIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-4-21(28)26(12-13-30-3)15-22(29)27-20(16-7-9-17(23)10-8-16)14-18(24-27)19-6-5-11-25(19)2/h5-11,20H,4,12-15H2,1-3H3/t20-/m1/s1.

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

N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 430.94 g/mol, XLogP of 3.24, 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-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 93133503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).