1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea

C25H29BrClN5O2 — CID 66928386

About 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea

1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 66928386) has the molecular formula C25H29BrClN5O2 and a molecular weight of 546.90 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
• PubChem CID: 66928386
• Molecular Formula: C25H29BrClN5O2
• Molecular Weight: 546.90 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
• SMILES: Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCCC1
• InChI: InChI=1S/C25H29BrClN5O2/c1-31-24(22(26)17-28-31)21-16-20(30-25(33)29-19-8-6-18(27)7-9-19)10-11-23(21)34-15-14-32-12-4-2-3-5-13-32/h6-11,16-17H,2-5,12-15H2,1H3,(H2,29,30,33)
• InChIKey: ORDBPQWFBVRNCW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea (CID 66928386) is 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCCC1.

What is the InChIKey of 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea?

The InChIKey is ORDBPQWFBVRNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrClN5O2/c1-31-24(22(26)17-28-31)21-16-20(30-25(33)29-19-8-6-18(27)7-9-19)10-11-23(21)34-15-14-32-12-4-2-3-5-13-32/h6-11,16-17H,2-5,12-15H2,1H3,(H2,29,30,33).

What are the key properties of 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea?

1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 546.90 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 66928386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).