3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one

C5H5F3N2O — CID 14693196

IUPAC3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(F)c1C(F)F
InChIInChI=1S/C5H5F3N2O/c1-10-3(4(7)8)2(6)5(11)9-10/h4H,1H3,(H,9,11)
InChIKeyOPFYGMITVQUTIT-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.79
Rot. Bonds1

About 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one

3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one (PubChem CID 14693196) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one
PubChem CID14693196
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)c(F)c1C(F)F
InChIInChI=1S/C5H5F3N2O/c1-10-3(4(7)8)2(6)5(11)9-10/h4H,1H3,(H,9,11)
InChIKeyOPFYGMITVQUTIT-UHFFFAOYSA-N
XLogP0.79
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one (CID 14693196) is 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)c(F)c1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one?
The InChIKey is OPFYGMITVQUTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c1-10-3(4(7)8)2(6)5(11)9-10/h4H,1H3,(H,9,11).
What are the key properties of 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one?
3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one has a molecular weight of 166.10 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-fluoro-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 14693196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).