1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea

C27H30ClN5O4 — CID 51068194

About 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea

1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea (PubChem CID 51068194) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
• PubChem CID: 51068194
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
• SMILES: COCCN(CC(=O)N1N=C(c2cccn2C)CC1c1ccc(Cl)cc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H30ClN5O4/c1-31-14-6-8-23(31)22-17-24(19-10-12-20(28)13-11-19)33(30-22)26(34)18-32(15-16-36-2)27(35)29-21-7-4-5-9-25(21)37-3/h4-14,24H,15-18H2,1-3H3,(H,29,35)
• InChIKey: LBUHJAQJERNMEO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	4.55
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-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea (CID 51068194) is 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea is COCCN(CC(=O)N1N=C(c2cccn2C)CC1c1ccc(Cl)cc1)C(=O)Nc1ccccc1OC.

What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

The InChIKey is LBUHJAQJERNMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-31-14-6-8-23(31)22-17-24(19-10-12-20(28)13-11-19)33(30-22)26(34)18-32(15-16-36-2)27(35)29-21-7-4-5-9-25(21)37-3/h4-14,24H,15-18H2,1-3H3,(H,29,35).

What are the key properties of 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea?

1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea has a molecular weight of 524.02 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 51068194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).