4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one

C7H10F2N2O — CID 176692182

IUPAC4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)C1=NN(C)C(=O)C1(F)F
InChIInChI=1S/C7H10F2N2O/c1-4(2)5-7(8,9)6(12)11(3)10-5/h4H,1-3H3
InChIKeyXEFZPXHTJZGNNU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.11
Rot. Bonds1

About 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one

4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one (PubChem CID 176692182) has the molecular formula C7H10F2N2O and a molecular weight of 176.17 g/mol. Its IUPAC name is 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one
PubChem CID176692182
Molecular FormulaC7H10F2N2O
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)C1=NN(C)C(=O)C1(F)F
InChIInChI=1S/C7H10F2N2O/c1-4(2)5-7(8,9)6(12)11(3)10-5/h4H,1-3H3
InChIKeyXEFZPXHTJZGNNU-UHFFFAOYSA-N
XLogP1.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one (CID 176692182) is 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one is CC(C)C1=NN(C)C(=O)C1(F)F.
What is the InChIKey of 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is XEFZPXHTJZGNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2O/c1-4(2)5-7(8,9)6(12)11(3)10-5/h4H,1-3H3.
What are the key properties of 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one?
4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 176.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 176692182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).