N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide

C25H33N5O4 — CID 93134146

About N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide

N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 93134146) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 93134146
• Molecular Formula: C25H33N5O4
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.25
• IUPAC Name: N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(C)=O)cc1
• InChI: InChI=1S/C25H33N5O4/c1-19(31)29(12-11-28-13-15-34-16-14-28)18-25(32)30-24(20-6-8-21(33-3)9-7-20)17-22(26-30)23-5-4-10-27(23)2/h4-10,24H,11-18H2,1-3H3/t24-/m0/s1
• InChIKey: YKDLAEXFJHXMFY-DEOSSOPVSA-N
• XLogP: 1.89
• TPSA: 79.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	1.89
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-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 93134146) is N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide is COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(C)=O)cc1.

What is the InChIKey of N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is YKDLAEXFJHXMFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-19(31)29(12-11-28-13-15-34-16-14-28)18-25(32)30-24(20-6-8-21(33-3)9-7-20)17-22(26-30)23-5-4-10-27(23)2/h4-10,24H,11-18H2,1-3H3/t24-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide?

N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 467.57 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 93134146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).