4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one

C6H7F3N2O — CID 90836503

IUPAC4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C(F)(F)F)c(=O)c1C
InChIInChI=1S/C6H7F3N2O/c1-3-4(2)10-11(5(3)12)6(7,8)9/h10H,1-2H3
InChIKeyOHTGDODVBRBTTN-UHFFFAOYSA-N
MW180.13 g/mol
LogP1.27
Rot. Bonds

About 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one

4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 90836503) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID90836503
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C(F)(F)F)c(=O)c1C
InChIInChI=1S/C6H7F3N2O/c1-3-4(2)10-11(5(3)12)6(7,8)9/h10H,1-2H3
InChIKeyOHTGDODVBRBTTN-UHFFFAOYSA-N
XLogP1.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one (CID 90836503) is 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one is Cc1[nH]n(C(F)(F)F)c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OHTGDODVBRBTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-3-4(2)10-11(5(3)12)6(7,8)9/h10H,1-2H3.
What are the key properties of 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 180.13 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 90836503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).