4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one

C6H7BrF2N2O — CID 58667874

IUPAC4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one
SMILESCc1c(Br)c(=O)n(C)n1C(F)F
InChIInChI=1S/C6H7BrF2N2O/c1-3-4(7)5(12)10(2)11(3)6(8)9/h6H,1-2H3
InChIKeyGYGDUCNQSHHTGJ-UHFFFAOYSA-N
MW241.03 g/mol
LogP1.65
Rot. Bonds1

About 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one

4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one (PubChem CID 58667874) has the molecular formula C6H7BrF2N2O and a molecular weight of 241.03 g/mol. Its IUPAC name is 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one
PubChem CID58667874
Molecular FormulaC6H7BrF2N2O
Molecular Weight241.03 g/mol
Exact Mass239.97
IUPAC Name4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one
SMILESCc1c(Br)c(=O)n(C)n1C(F)F
InChIInChI=1S/C6H7BrF2N2O/c1-3-4(7)5(12)10(2)11(3)6(8)9/h6H,1-2H3
InChIKeyGYGDUCNQSHHTGJ-UHFFFAOYSA-N
XLogP1.65
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.03
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one (CID 58667874) is 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one is Cc1c(Br)c(=O)n(C)n1C(F)F.
What is the InChIKey of 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one?
The InChIKey is GYGDUCNQSHHTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF2N2O/c1-3-4(7)5(12)10(2)11(3)6(8)9/h6H,1-2H3.
What are the key properties of 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one?
4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one has a molecular weight of 241.03 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).