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

C27H37N5O4 — CID 93133845

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

N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 93133845) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 93133845
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)C(C)C
• InChI: InChI=1S/C27H37N5O4/c1-20(2)27(34)31(13-12-30-14-16-36-17-15-30)19-26(33)32-24(21-8-5-6-10-25(21)35-4)18-22(28-32)23-9-7-11-29(23)3/h5-11,20,24H,12-19H2,1-4H3/t24-/m0/s1
• InChIKey: NOZCTKUARZFQOX-DEOSSOPVSA-N
• XLogP: 2.53
• TPSA: 79.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	2.53
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-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?

The IUPAC name of N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide (CID 93133845) is N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide.

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

The canonical SMILES for N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide is COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)C(C)C.

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

The InChIKey is NOZCTKUARZFQOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-20(2)27(34)31(13-12-30-14-16-36-17-15-30)19-26(33)32-24(21-8-5-6-10-25(21)35-4)18-22(28-32)23-9-7-11-29(23)3/h5-11,20,24H,12-19H2,1-4H3/t24-/m0/s1.

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

N-[2-[(3S)-3-(2-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 495.62 g/mol, XLogP of 2.53, 9 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-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 93133845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).