3-fluoro-2-methyl-1H-pyrazol-5-one

C4H5FN2O — CID 150479840

IUPAC3-fluoro-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1F
InChIInChI=1S/C4H5FN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKeyHTOXQITTYSBTDK-UHFFFAOYSA-N
MW116.09 g/mol
LogP-0.15
Rot. Bonds

About 3-fluoro-2-methyl-1H-pyrazol-5-one

3-fluoro-2-methyl-1H-pyrazol-5-one (PubChem CID 150479840) has the molecular formula C4H5FN2O and a molecular weight of 116.09 g/mol. Its IUPAC name is 3-fluoro-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-fluoro-2-methyl-1H-pyrazol-5-one
PubChem CID150479840
Molecular FormulaC4H5FN2O
Molecular Weight116.09 g/mol
Exact Mass116.04
IUPAC Name3-fluoro-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1F
InChIInChI=1S/C4H5FN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKeyHTOXQITTYSBTDK-UHFFFAOYSA-N
XLogP-0.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.09
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-fluoro-2-methyl-1H-pyrazol-5-one (CID 150479840) is 3-fluoro-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-fluoro-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-fluoro-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1F.
What is the InChIKey of 3-fluoro-2-methyl-1H-pyrazol-5-one?
The InChIKey is HTOXQITTYSBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8).
What are the key properties of 3-fluoro-2-methyl-1H-pyrazol-5-one?
3-fluoro-2-methyl-1H-pyrazol-5-one has a molecular weight of 116.09 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 150479840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).