1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

C27H38N6O3 — CID 51067865

About 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 51067865) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 51067865
• Molecular Formula: C27H38N6O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.30
• IUPAC Name: 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: Cc1ccc(C2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C27H38N6O3/c1-20(2)28-27(35)32(13-12-31-14-16-36-17-15-31)19-26(34)33-25(22-9-7-21(3)8-10-22)18-23(29-33)24-6-5-11-30(24)4/h5-11,20,25H,12-19H2,1-4H3,(H,28,35)
• InChIKey: KTHCWGPCZNHSLI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.76
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 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The IUPAC name of 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 51067865) is 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

What is the SMILES notation for 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The canonical SMILES for 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is Cc1ccc(C2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1.

What is the InChIKey of 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The InChIKey is KTHCWGPCZNHSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-20(2)28-27(35)32(13-12-31-14-16-36-17-15-31)19-26(34)33-25(22-9-7-21(3)8-10-22)18-23(29-33)24-6-5-11-30(24)4/h5-11,20,25H,12-19H2,1-4H3,(H,28,35).

What are the key properties of 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 494.64 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 51067865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).