4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

C14H15F3N2O — CID 22769188

IUPAC4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C)c(C)c2=O)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c1-8-4-5-11(6-12(8)14(15,16)17)7-19-13(20)9(2)10(3)18-19/h4-6,18H,7H2,1-3H3
InChIKeyDSOPWCXLPHEDSP-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.17
Rot. Bonds2

About 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 22769188) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID22769188
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C)c(C)c2=O)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c1-8-4-5-11(6-12(8)14(15,16)17)7-19-13(20)9(2)10(3)18-19/h4-6,18H,7H2,1-3H3
InChIKeyDSOPWCXLPHEDSP-UHFFFAOYSA-N
XLogP3.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-Dimethylphenyl)-1H-pyrazol-5-ol
CID 604735
1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263
1-(phenylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-ol
CID 10399459
1-Benzyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 10083077
4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 12859034
4-fluoro-2-methyl-5-(3-methylphenyl)-1H-pyrazol-3-one
CID 12859037
4-[chloro(difluoro)methyl]sulfanyl-5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyrazol-3-one
CID 20335870
2-[1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 20361915
2-[1-(3,4-difluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20361921
4-methyl-5-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
CID 20361927
2-[1-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20361934
5-amino-4-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
CID 20361954

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (CID 22769188) is 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is Cc1ccc(Cn2[nH]c(C)c(C)c2=O)cc1C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is DSOPWCXLPHEDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-8-4-5-11(6-12(8)14(15,16)17)7-19-13(20)9(2)10(3)18-19/h4-6,18H,7H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 22769188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).