5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile

C6H6FN3O — CID 130286638

IUPAC5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile
SMILESCOc1nn(C)c(F)c1C#N
InChIInChI=1S/C6H6FN3O/c1-10-5(7)4(3-8)6(9-10)11-2/h1-2H3
InChIKeyZKPBVWHWOLMVRE-UHFFFAOYSA-N
MW155.13 g/mol
LogP0.44
Rot. Bonds1

About 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile

5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile (PubChem CID 130286638) has the molecular formula C6H6FN3O and a molecular weight of 155.13 g/mol. Its IUPAC name is 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile
PubChem CID130286638
Molecular FormulaC6H6FN3O
Molecular Weight155.13 g/mol
Exact Mass155.05
IUPAC Name5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile
SMILESCOc1nn(C)c(F)c1C#N
InChIInChI=1S/C6H6FN3O/c1-10-5(7)4(3-8)6(9-10)11-2/h1-2H3
InChIKeyZKPBVWHWOLMVRE-UHFFFAOYSA-N
XLogP0.44
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile (CID 130286638) is 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile is COc1nn(C)c(F)c1C#N.
What is the InChIKey of 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile?
The InChIKey is ZKPBVWHWOLMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN3O/c1-10-5(7)4(3-8)6(9-10)11-2/h1-2H3.
What are the key properties of 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile?
5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile has a molecular weight of 155.13 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methoxy-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 130286638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).