1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea

C27H38N6O5 — CID 93134301

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

1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93134301) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93134301
• Molecular Formula: C27H38N6O5
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.29
• IUPAC Name: 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea
• SMILES: CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H38N6O5/c1-5-28-27(35)32(12-11-31-13-15-38-16-14-31)19-26(34)33-24(18-22(29-33)23-7-6-10-30(23)2)21-17-20(36-3)8-9-25(21)37-4/h6-10,17,24H,5,11-16,18-19H2,1-4H3,(H,28,35)/t24-/m1/s1
• InChIKey: JQRJIVLRQNWQGN-XMMPIXPASA-N
• XLogP: 2.08
• TPSA: 100.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	2.08
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 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea (CID 93134301) is 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea is CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is JQRJIVLRQNWQGN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H38N6O5/c1-5-28-27(35)32(12-11-31-13-15-38-16-14-31)19-26(34)33-24(18-22(29-33)23-7-6-10-30(23)2)21-17-20(36-3)8-9-25(21)37-4/h6-10,17,24H,5,11-16,18-19H2,1-4H3,(H,28,35)/t24-/m1/s1.

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

1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 526.64 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93134301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).