3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C29H42N6O5 — CID 98188986

About 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98188986) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98188986
• Molecular Formula: C29H42N6O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.32
• IUPAC Name: 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C29H42N6O5/c1-29(2,3)30-28(37)34(13-12-33-14-16-40-17-15-33)20-27(36)35-25(19-23(31-35)24-8-7-11-32(24)4)22-18-21(38-5)9-10-26(22)39-6/h7-11,18,25H,12-17,19-20H2,1-6H3,(H,30,37)/t25-/m0/s1
• InChIKey: AJPCZWQZXIEWMQ-VWLOTQADSA-N
• XLogP: 2.86
• TPSA: 100.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 98188986) is 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is AJPCZWQZXIEWMQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H42N6O5/c1-29(2,3)30-28(37)34(13-12-33-14-16-40-17-15-33)20-27(36)35-25(19-23(31-35)24-8-7-11-32(24)4)22-18-21(38-5)9-10-26(22)39-6/h7-11,18,25H,12-17,19-20H2,1-6H3,(H,30,37)/t25-/m0/s1.

What are the key properties of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 554.69 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98188986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).