1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea

C26H24BrFN4O — CID 10174536

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cc(-c3ccc(F)cc3)cc(-c3c(Br)cnn3C)c2)cc1
InChIInChI=1S/C26H24BrFN4O/c1-16(2)17-6-10-22(11-7-17)30-26(33)31-23-13-19(18-4-8-21(28)9-5-18)12-20(14-23)25-24(27)15-29-32(25)3/h4-16H,1-3H3,(H2,30,31,33)
InChIKeyGHTKDDIEUAXVQQ-UHFFFAOYSA-N
MW507.41 g/mol
LogP7.42
Rot. Bonds5

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 10174536) has the molecular formula C26H24BrFN4O and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID10174536
Molecular FormulaC26H24BrFN4O
Molecular Weight507.41 g/mol
Exact Mass506.11
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cc(-c3ccc(F)cc3)cc(-c3c(Br)cnn3C)c2)cc1
InChIInChI=1S/C26H24BrFN4O/c1-16(2)17-6-10-22(11-7-17)30-26(33)31-23-13-19(18-4-8-21(28)9-5-18)12-20(14-23)25-24(27)15-29-32(25)3/h4-16H,1-3H3,(H2,30,31,33)
InChIKeyGHTKDDIEUAXVQQ-UHFFFAOYSA-N
XLogP7.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea (CID 10174536) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)Nc2cc(-c3ccc(F)cc3)cc(-c3c(Br)cnn3C)c2)cc1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is GHTKDDIEUAXVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN4O/c1-16(2)17-6-10-22(11-7-17)30-26(33)31-23-13-19(18-4-8-21(28)9-5-18)12-20(14-23)25-24(27)15-29-32(25)3/h4-16H,1-3H3,(H2,30,31,33).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 507.41 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 10174536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).