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

C23H17BrF2N4O — CID 10128053

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-4-17(25)5-3-14)11-20(12-16)29-23(31)28-19-8-6-18(26)7-9-19/h2-13H,1H3,(H2,28,29,31)
InChIKeyUWMHTVBOBQHPDO-UHFFFAOYSA-N
MW483.32 g/mol
LogP6.44
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 10128053) has the molecular formula C23H17BrF2N4O and a molecular weight of 483.32 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID10128053
Molecular FormulaC23H17BrF2N4O
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-4-17(25)5-3-14)11-20(12-16)29-23(31)28-19-8-6-18(26)7-9-19/h2-13H,1H3,(H2,28,29,31)
InChIKeyUWMHTVBOBQHPDO-UHFFFAOYSA-N
XLogP6.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.32
LogP ≤ 56.44
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-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea (CID 10128053) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is UWMHTVBOBQHPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-4-17(25)5-3-14)11-20(12-16)29-23(31)28-19-8-6-18(26)7-9-19/h2-13H,1H3,(H2,28,29,31).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 483.32 g/mol, XLogP of 6.44, 4 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-fluorophenyl)urea is sourced from PubChem (CID 10128053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).