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

C6H7F3N2O — CID 11542870

IUPAC2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C6H7F3N2O/c1-3-4(6(7,8)9)10-11(2)5(3)12/h10H,1-2H3
InChIKeyLBGMTHDGUVSALO-UHFFFAOYSA-N
MW180.13 g/mol
LogP1.04
Rot. Bonds

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

2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 11542870) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID11542870
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C6H7F3N2O/c1-3-4(6(7,8)9)10-11(2)5(3)12/h10H,1-2H3
InChIKeyLBGMTHDGUVSALO-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 11542870) is 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is LBGMTHDGUVSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-3-4(6(7,8)9)10-11(2)5(3)12/h10H,1-2H3.
What are the key properties of 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 180.13 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 11542870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).