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

C6H8F2N2O — CID 19824399

IUPAC3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one
SMILESCc1c(C(F)F)n(C)[nH]c1=O
InChIInChI=1S/C6H8F2N2O/c1-3-4(5(7)8)10(2)9-6(3)11/h5H,1-2H3,(H,9,11)
InChIKeyPOUIFVREMJZUDU-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.96
Rot. Bonds1

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

3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one (PubChem CID 19824399) has the molecular formula C6H8F2N2O and a molecular weight of 162.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one
PubChem CID19824399
Molecular FormulaC6H8F2N2O
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Name3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one
SMILESCc1c(C(F)F)n(C)[nH]c1=O
InChIInChI=1S/C6H8F2N2O/c1-3-4(5(7)8)10(2)9-6(3)11/h5H,1-2H3,(H,9,11)
InChIKeyPOUIFVREMJZUDU-UHFFFAOYSA-N
XLogP0.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trimethyl-1H-pyrazol-5-ol
CID 13899887
1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 11542870
4-fluoro-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 14693192
1-Methyl-3-hydroxy-4-fluoro-5-difluoromethylpyrazole
CID 14693196
4-Methyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 17760987
1,4-dimethyl-5-trifluoromethyl-1H-pyrazol-3-ol
CID 19824398
2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 21996937
5-Hydroxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 21996941
5-hydroxy-4-methyl-1-iso-propyl-3-trifluoromethyl-1H-pyrazole
CID 23075675
1-ethyl-5-hydroxy-4-methyl-3-trifluoromethyl-1H-pyrazole
CID 23075682
2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66020262
2-tert-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021262

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one (CID 19824399) is 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one is Cc1c(C(F)F)n(C)[nH]c1=O.
What is the InChIKey of 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is POUIFVREMJZUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O/c1-3-4(5(7)8)10(2)9-6(3)11/h5H,1-2H3,(H,9,11).
What are the key properties of 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one?
3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 162.14 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 19824399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).