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

C23H17BrClFN4O — CID 10128281

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrClFN4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-6-18(26)7-3-14)11-20(12-16)29-23(31)28-19-8-4-17(25)5-9-19/h2-13H,1H3,(H2,28,29,31)
InChIKeyMFDRSPYLCWAPSZ-UHFFFAOYSA-N
MW499.77 g/mol
LogP6.95
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 10128281) has the molecular formula C23H17BrClFN4O and a molecular weight of 499.77 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID10128281
Molecular FormulaC23H17BrClFN4O
Molecular Weight499.77 g/mol
Exact Mass498.03
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrClFN4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-6-18(26)7-3-14)11-20(12-16)29-23(31)28-19-8-4-17(25)5-9-19/h2-13H,1H3,(H2,28,29,31)
InChIKeyMFDRSPYLCWAPSZ-UHFFFAOYSA-N
XLogP6.95
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.77
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 9822580
CID 9822580
CID 9822581
CID 9822581
CID 121483917
CID 121483917
CID 10361306
CID 10361306
CID 2806041
CID 2806041
CID 9930244
CID 9930244
CID 10022693
CID 10022693
CID 10127812
CID 10127812
CID 10128053
CID 10128053
CID 10128349
CID 10128349
CID 10151230
CID 10151230
CID 10152765
CID 10152765

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea (CID 10128281) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)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-chlorophenyl)urea?
The InChIKey is MFDRSPYLCWAPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClFN4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-6-18(26)7-3-14)11-20(12-16)29-23(31)28-19-8-4-17(25)5-9-19/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-chlorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 499.77 g/mol, XLogP of 6.95, 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-chlorophenyl)urea is sourced from PubChem (CID 10128281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).