1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea

C23H18BrClN4O2 — CID 59830865

IUPAC1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(Br)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H18BrClN4O2/c1-15-14-22(29(28-15)20-8-4-2-6-18(20)25)31-21-9-5-3-7-19(21)27-23(30)26-17-12-10-16(24)11-13-17/h2-14H,1H3,(H2,26,27,30)
InChIKeyHBANOTKLXXIYRV-UHFFFAOYSA-N
MW497.78 g/mol
LogP7.03
Rot. Bonds5

About 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea

1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea (PubChem CID 59830865) has the molecular formula C23H18BrClN4O2 and a molecular weight of 497.78 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
PubChem CID59830865
Molecular FormulaC23H18BrClN4O2
Molecular Weight497.78 g/mol
Exact Mass496.03
IUPAC Name1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(Br)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H18BrClN4O2/c1-15-14-22(29(28-15)20-8-4-2-6-18(20)25)31-21-9-5-3-7-19(21)27-23(30)26-17-12-10-16(24)11-13-17/h2-14H,1H3,(H2,26,27,30)
InChIKeyHBANOTKLXXIYRV-UHFFFAOYSA-N
XLogP7.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea (CID 59830865) is 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(Br)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
The InChIKey is HBANOTKLXXIYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN4O2/c1-15-14-22(29(28-15)20-8-4-2-6-18(20)25)31-21-9-5-3-7-19(21)27-23(30)26-17-12-10-16(24)11-13-17/h2-14H,1H3,(H2,26,27,30).
What are the key properties of 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea has a molecular weight of 497.78 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea is sourced from PubChem (CID 59830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).