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

C24H17BrFN5O — CID 10174311

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(C#N)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H17BrFN5O/c1-31-23(22(25)14-28-31)18-10-17(16-4-6-19(26)7-5-16)11-21(12-18)30-24(32)29-20-8-2-15(13-27)3-9-20/h2-12,14H,1H3,(H2,29,30,32)
InChIKeyPWKQKMBRAOKBQD-UHFFFAOYSA-N
MW490.34 g/mol
LogP6.17
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea (PubChem CID 10174311) has the molecular formula C24H17BrFN5O and a molecular weight of 490.34 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea
PubChem CID10174311
Molecular FormulaC24H17BrFN5O
Molecular Weight490.34 g/mol
Exact Mass489.06
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(C#N)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H17BrFN5O/c1-31-23(22(25)14-28-31)18-10-17(16-4-6-19(26)7-5-16)11-21(12-18)30-24(32)29-20-8-2-15(13-27)3-9-20/h2-12,14H,1H3,(H2,29,30,32)
InChIKeyPWKQKMBRAOKBQD-UHFFFAOYSA-N
XLogP6.17
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-cyanophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea (CID 10174311) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(C#N)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-cyanophenyl)urea?
The InChIKey is PWKQKMBRAOKBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN5O/c1-31-23(22(25)14-28-31)18-10-17(16-4-6-19(26)7-5-16)11-21(12-18)30-24(32)29-20-8-2-15(13-27)3-9-20/h2-12,14H,1H3,(H2,29,30,32).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-cyanophenyl)urea has a molecular weight of 490.34 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-cyanophenyl)urea is sourced from PubChem (CID 10174311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).