1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea

C13H13F3N4O — CID 108813241

IUPAC1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2C(F)(F)F)nn1C
InChIInChI=1S/C13H13F3N4O/c1-8-7-11(19-20(8)2)18-12(21)17-10-6-4-3-5-9(10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,19,21)
InChIKeyXBICQQOYSQHDAO-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.39
Rot. Bonds2

About 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 108813241) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID108813241
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2C(F)(F)F)nn1C
InChIInChI=1S/C13H13F3N4O/c1-8-7-11(19-20(8)2)18-12(21)17-10-6-4-3-5-9(10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,19,21)
InChIKeyXBICQQOYSQHDAO-UHFFFAOYSA-N
XLogP3.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 35283624
1-(1,5-dimethylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea
CID 126826794
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 978007
1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35762734
N-(1,5-dimethylpyrazol-3-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide
CID 138034821
1-(1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 971367
1-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859836
N-(2-tert-butylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 110858370
1-methyl-5-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 110299441
1-methyl-6-oxo-N-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42161810
2-bromo-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 39854030
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 108813241) is 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2ccccc2C(F)(F)F)nn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is XBICQQOYSQHDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-8-7-11(19-20(8)2)18-12(21)17-10-6-4-3-5-9(10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 298.27 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108813241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).