2-(trifluoromethyl)-1H-pyrazol-3-one

C4H3F3N2O — CID 69495351

IUPAC2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc[nH]n1C(F)(F)F
InChIInChI=1S/C4H3F3N2O/c5-4(6,7)9-3(10)1-2-8-9/h1-2,8H
InChIKeyBXBATKONJGVDEB-UHFFFAOYSA-N
MW152.08 g/mol
LogP0.65
Rot. Bonds

About 2-(trifluoromethyl)-1H-pyrazol-3-one

2-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 69495351) has the molecular formula C4H3F3N2O and a molecular weight of 152.08 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID69495351
Molecular FormulaC4H3F3N2O
Molecular Weight152.08 g/mol
Exact Mass152.02
IUPAC Name2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc[nH]n1C(F)(F)F
InChIInChI=1S/C4H3F3N2O/c5-4(6,7)9-3(10)1-2-8-9/h1-2,8H
InChIKeyBXBATKONJGVDEB-UHFFFAOYSA-N
XLogP0.65
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.08
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(trifluoromethyl)-1H-pyrazol-3-one (CID 69495351) is 2-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc[nH]n1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is BXBATKONJGVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2O/c5-4(6,7)9-3(10)1-2-8-9/h1-2,8H.
What are the key properties of 2-(trifluoromethyl)-1H-pyrazol-3-one?
2-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 152.08 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 69495351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).