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

C24H21BrClN5O2 — CID 11548218

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 11548218) has the molecular formula C24H21BrClN5O2 and a molecular weight of 526.82 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
• PubChem CID: 11548218
• Molecular Formula: C24H21BrClN5O2
• Molecular Weight: 526.82 g/mol
• Exact Mass: 525.06
• IUPAC Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
• SMILES: Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCc1ccncc1
• InChI: InChI=1S/C24H21BrClN5O2/c1-31-23(21(25)15-28-31)20-14-19(30-24(32)29-18-4-2-17(26)3-5-18)6-7-22(20)33-13-10-16-8-11-27-12-9-16/h2-9,11-12,14-15H,10,13H2,1H3,(H2,29,30,32)
• InChIKey: BFQIHSHLCAHLFQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.82
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (CID 11548218) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

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

The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCc1ccncc1.

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

The InChIKey is BFQIHSHLCAHLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN5O2/c1-31-23(21(25)15-28-31)20-14-19(30-24(32)29-18-4-2-17(26)3-5-18)6-7-22(20)33-13-10-16-8-11-27-12-9-16/h2-9,11-12,14-15H,10,13H2,1H3,(H2,29,30,32).

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 526.82 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11548218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).