1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea

C24H30BrClN6O2 — CID 23139498

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea (PubChem CID 23139498) has the molecular formula C24H30BrClN6O2 and a molecular weight of 549.90 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea
• PubChem CID: 23139498
• Molecular Formula: C24H30BrClN6O2
• Molecular Weight: 549.90 g/mol
• Exact Mass: 548.13
• IUPAC Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(Cl)cc2N(C)CCCN(C)C)cc1-c1c(Br)cnn1C
• InChI: InChI=1S/C24H30BrClN6O2/c1-30(2)11-6-12-31(3)21-13-16(26)7-9-20(21)29-24(33)28-17-8-10-22(34-5)18(14-17)23-19(25)15-27-32(23)4/h7-10,13-15H,6,11-12H2,1-5H3,(H2,28,29,33)
• InChIKey: SWGGOOBZKMMBEP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.90
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea?

The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea (CID 23139498) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea.

What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea?

The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Cl)cc2N(C)CCCN(C)C)cc1-c1c(Br)cnn1C.

What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea?

The InChIKey is SWGGOOBZKMMBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN6O2/c1-30(2)11-6-12-31(3)21-13-16(26)7-9-20(21)29-24(33)28-17-8-10-22(34-5)18(14-17)23-19(25)15-27-32(23)4/h7-10,13-15H,6,11-12H2,1-5H3,(H2,28,29,33).

What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea?

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea has a molecular weight of 549.90 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea is sourced from PubChem (CID 23139498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).