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

C25H33FN6O3 — CID 93134099

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

3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93134099) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93134099
• Molecular Formula: C25H33FN6O3
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.26
• IUPAC Name: 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H33FN6O3/c1-3-27-25(34)31(12-11-30-13-15-35-16-14-30)18-24(33)32-23(19-6-8-20(26)9-7-19)17-21(28-32)22-5-4-10-29(22)2/h4-10,23H,3,11-18H2,1-2H3,(H,27,34)/t23-/m1/s1
• InChIKey: LRDNFSRHYOZBHK-HSZRJFAPSA-N
• XLogP: 2.21
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 93134099) is 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-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-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1.

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

The InChIKey is LRDNFSRHYOZBHK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-3-27-25(34)31(12-11-30-13-15-35-16-14-30)18-24(33)32-23(19-6-8-20(26)9-7-19)17-21(28-32)22-5-4-10-29(22)2/h4-10,23H,3,11-18H2,1-2H3,(H,27,34)/t23-/m1/s1.

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

3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 484.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93134099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).