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

C40H39Br2Cl2N9O4 — CID 159161626

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 159161626) has the molecular formula C40H39Br2Cl2N9O4 and a molecular weight of 940.52 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
• PubChem CID: 159161626
• Molecular Formula: C40H39Br2Cl2N9O4
• Molecular Weight: 940.52 g/mol
• Exact Mass: 937.09
• IUPAC Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
• SMILES: Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O.Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
• InChI: InChI=1S/C23H25BrClN5O2.C17H14BrClN4O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30;1-23-16(14(18)9-20-23)13-8-12(6-7-15(13)24)22-17(25)21-11-4-2-10(19)3-5-11/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31);2-9,24H,1H3,(H2,21,22,25)
• InChIKey: KKODJXMHUJBSLB-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 150.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.52
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (CID 159161626) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

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

The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O.Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1.

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

The InChIKey is KKODJXMHUJBSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O2.C17H14BrClN4O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30;1-23-16(14(18)9-20-23)13-8-12(6-7-15(13)24)22-17(25)21-11-4-2-10(19)3-5-11/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31);2-9,24H,1H3,(H2,21,22,25).

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 940.52 g/mol, XLogP of 10.47, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 159161626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).