1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea

C12H12BrFN4O — CID 2808958

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea
SMILESCc1ccc(F)cc1NC(=O)Nc1c(Br)cnn1C
InChIInChI=1S/C12H12BrFN4O/c1-7-3-4-8(14)5-10(7)16-12(19)17-11-9(13)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,19)
InChIKeyIGVMCOJJVQRIKB-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.27
Rot. Bonds2

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea

1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea (PubChem CID 2808958) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea
PubChem CID2808958
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea
SMILESCc1ccc(F)cc1NC(=O)Nc1c(Br)cnn1C
InChIInChI=1S/C12H12BrFN4O/c1-7-3-4-8(14)5-10(7)16-12(19)17-11-9(13)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,19)
InChIKeyIGVMCOJJVQRIKB-UHFFFAOYSA-N
XLogP3.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
CID 9361722
1-(2-Methylpyrazol-3-yl)-3-phenylurea
CID 2808767
1-(3-Bromophenyl)-3-(2-methylpyrazol-3-yl)urea
CID 2808860
1-(4-Bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea
CID 2808950
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(5-fluoro-2-methylphenyl)urea
CID 2811924
1-[4-bromo-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1297962
N-(1-methyl-1H-pyrazol-3-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 971096
1-(2,5-Dimethylpyrazol-3-yl)-3-(5-fluoro-2-methylphenyl)urea
CID 2811730
1-(4-Bromo-1-methylpyrazol-5-yl)-3-phenylurea
CID 2808836
N-(2-methylphenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815490

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea (CID 2808958) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea is Cc1ccc(F)cc1NC(=O)Nc1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea?
The InChIKey is IGVMCOJJVQRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c1-7-3-4-8(14)5-10(7)16-12(19)17-11-9(13)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea?
1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea has a molecular weight of 327.16 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(5-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 2808958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).