N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide

C25H32N4O5 — CID 93134172

About N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide (PubChem CID 93134172) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
• PubChem CID: 93134172
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
• SMILES: COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)C1CC1
• InChI: InChI=1S/C25H32N4O5/c1-27-11-5-6-21(27)20-15-22(19-14-18(33-3)9-10-23(19)34-4)29(26-20)24(30)16-28(12-13-32-2)25(31)17-7-8-17/h5-6,9-11,14,17,22H,7-8,12-13,15-16H2,1-4H3/t22-/m0/s1
• InChIKey: YWCYUIOSUJJJTH-QFIPXVFZSA-N
• XLogP: 2.61
• TPSA: 85.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide (CID 93134172) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide.

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

The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide is COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)C1CC1.

What is the InChIKey of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide?

The InChIKey is YWCYUIOSUJJJTH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-27-11-5-6-21(27)20-15-22(19-14-18(33-3)9-10-23(19)34-4)29(26-20)24(30)16-28(12-13-32-2)25(31)17-7-8-17/h5-6,9-11,14,17,22H,7-8,12-13,15-16H2,1-4H3/t22-/m0/s1.

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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide has a molecular weight of 468.55 g/mol, XLogP of 2.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide is sourced from PubChem (CID 93134172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).