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

C13H13F3N4O — CID 2818775

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C13H13F3N4O/c1-8-6-11(20(2)19-8)18-12(21)17-10-5-3-4-9(7-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyIRZCAOAGIHTTDK-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.39
Rot. Bonds2

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

1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2818775) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2818775
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C13H13F3N4O/c1-8-6-11(20(2)19-8)18-12(21)17-10-5-3-4-9(7-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyIRZCAOAGIHTTDK-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

ML297
CID 56642816
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CID 517779
3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine
CID 936840
1-[4-(4-Bromophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(2,4-difluorophenyl)urea
CID 2810116
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CID 2810695
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
1-(2-Methylpyrazol-3-yl)-3-phenylurea
CID 2808767
N-(3,5-dimethylphenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815275
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
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CID 6483872

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 2818775) is 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IRZCAOAGIHTTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-8-6-11(20(2)19-8)18-12(21)17-10-5-3-4-9(7-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2,5-dimethylpyrazol-3-yl)-3-[3-(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-(2,5-dimethylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2818775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).