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

C17H12BrCl2FN4O — CID 10173849

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H12BrCl2FN4O/c1-25-16(13(18)8-22-25)9-4-11(21)7-12(5-9)23-17(26)24-15-3-2-10(19)6-14(15)20/h2-8H,1H3,(H2,23,24,26)
InChIKeyOXYYCGINPYAIJM-UHFFFAOYSA-N
MW458.12 g/mol
LogP5.94
Rot. Bonds3

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 10173849) has the molecular formula C17H12BrCl2FN4O and a molecular weight of 458.12 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea
PubChem CID10173849
Molecular FormulaC17H12BrCl2FN4O
Molecular Weight458.12 g/mol
Exact Mass455.96
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H12BrCl2FN4O/c1-25-16(13(18)8-22-25)9-4-11(21)7-12(5-9)23-17(26)24-15-3-2-10(19)6-14(15)20/h2-8H,1H3,(H2,23,24,26)
InChIKeyOXYYCGINPYAIJM-UHFFFAOYSA-N
XLogP5.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.12
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea
CID 10287909
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)urea
CID 27036650
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514
1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 24889375
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(2-phenylcyclopropyl)urea
CID 10128349
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496071
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea
CID 87955368
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
1-(2,4-dichlorophenyl)-3-pyridin-3-ylurea
CID 3994543
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea
CID 23139498
1-(4-acetylphenyl)-3-(2,4-dichlorophenyl)urea
CID 17283819

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea (CID 10173849) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea is Cn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is OXYYCGINPYAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2FN4O/c1-25-16(13(18)8-22-25)9-4-11(21)7-12(5-9)23-17(26)24-15-3-2-10(19)6-14(15)20/h2-8H,1H3,(H2,23,24,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 458.12 g/mol, XLogP of 5.94, 3 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-fluorophenyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 10173849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).