4-fluoro-2,5-dimethyl-1H-pyrazol-3-one

C5H7FN2O — CID 12859031

IUPAC4-fluoro-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1F
InChIInChI=1S/C5H7FN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3
InChIKeySYVBHKWNZGSMMO-UHFFFAOYSA-N
MW130.12 g/mol
LogP0.16
Rot. Bonds

About 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one

4-fluoro-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 12859031) has the molecular formula C5H7FN2O and a molecular weight of 130.12 g/mol. Its IUPAC name is 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-fluoro-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID12859031
Molecular FormulaC5H7FN2O
Molecular Weight130.12 g/mol
Exact Mass130.05
IUPAC Name4-fluoro-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1F
InChIInChI=1S/C5H7FN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3
InChIKeySYVBHKWNZGSMMO-UHFFFAOYSA-N
XLogP0.16
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one (CID 12859031) is 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1F.
What is the InChIKey of 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is SYVBHKWNZGSMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN2O/c1-3-4(6)5(9)8(2)7-3/h7H,1-2H3.
What are the key properties of 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one?
4-fluoro-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 130.12 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 12859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).