3-(difluoromethyl)-1,4-dihydropyrazol-5-one

C4H4F2N2O — CID 13356429

IUPAC3-(difluoromethyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(F)F)=NN1
InChIInChI=1S/C4H4F2N2O/c5-4(6)2-1-3(9)8-7-2/h4H,1H2,(H,8,9)
InChIKeyBRTDWFLTRQNDBL-UHFFFAOYSA-N
MW134.09 g/mol
LogP0.13
Rot. Bonds1

About 3-(difluoromethyl)-1,4-dihydropyrazol-5-one

3-(difluoromethyl)-1,4-dihydropyrazol-5-one (PubChem CID 13356429) has the molecular formula C4H4F2N2O and a molecular weight of 134.09 g/mol. Its IUPAC name is 3-(difluoromethyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1,4-dihydropyrazol-5-one
PubChem CID13356429
Molecular FormulaC4H4F2N2O
Molecular Weight134.09 g/mol
Exact Mass134.03
IUPAC Name3-(difluoromethyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(F)F)=NN1
InChIInChI=1S/C4H4F2N2O/c5-4(6)2-1-3(9)8-7-2/h4H,1H2,(H,8,9)
InChIKeyBRTDWFLTRQNDBL-UHFFFAOYSA-N
XLogP0.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(difluoromethyl)-1,4-dihydropyrazol-5-one (CID 13356429) is 3-(difluoromethyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(difluoromethyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(difluoromethyl)-1,4-dihydropyrazol-5-one is O=C1CC(C(F)F)=NN1.
What is the InChIKey of 3-(difluoromethyl)-1,4-dihydropyrazol-5-one?
The InChIKey is BRTDWFLTRQNDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2O/c5-4(6)2-1-3(9)8-7-2/h4H,1H2,(H,8,9).
What are the key properties of 3-(difluoromethyl)-1,4-dihydropyrazol-5-one?
3-(difluoromethyl)-1,4-dihydropyrazol-5-one has a molecular weight of 134.09 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 13356429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).