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

C23H16BrCl2FN4O — CID 10152765

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H16BrCl2FN4O/c1-31-22(19(24)12-28-31)15-8-14(13-2-5-17(27)6-3-13)9-18(10-15)29-23(32)30-21-7-4-16(25)11-20(21)26/h2-12H,1H3,(H2,29,30,32)
InChIKeyVZBXLKYGLWRUTI-UHFFFAOYSA-N
MW534.22 g/mol
LogP7.61
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 10152765) has the molecular formula C23H16BrCl2FN4O and a molecular weight of 534.22 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea
PubChem CID10152765
Molecular FormulaC23H16BrCl2FN4O
Molecular Weight534.22 g/mol
Exact Mass531.99
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H16BrCl2FN4O/c1-31-22(19(24)12-28-31)15-8-14(13-2-5-17(27)6-3-13)9-18(10-15)29-23(32)30-21-7-4-16(25)11-20(21)26/h2-12H,1H3,(H2,29,30,32)
InChIKeyVZBXLKYGLWRUTI-UHFFFAOYSA-N
XLogP7.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.22
LogP ≤ 57.61
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-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea (CID 10152765) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is VZBXLKYGLWRUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2FN4O/c1-31-22(19(24)12-28-31)15-8-14(13-2-5-17(27)6-3-13)9-18(10-15)29-23(32)30-21-7-4-16(25)11-20(21)26/h2-12H,1H3,(H2,29,30,32).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 534.22 g/mol, XLogP of 7.61, 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-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 10152765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).