3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile

C6H6FN3 — CID 88974079

IUPAC3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(CF)n1
InChIInChI=1S/C6H6FN3/c1-10-4-5(3-8)6(2-7)9-10/h4H,2H2,1H3
InChIKeyKNWPOFUJAFWYRV-UHFFFAOYSA-N
MW139.13 g/mol
LogP0.76
Rot. Bonds1

About 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile

3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 88974079) has the molecular formula C6H6FN3 and a molecular weight of 139.13 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile
PubChem CID88974079
Molecular FormulaC6H6FN3
Molecular Weight139.13 g/mol
Exact Mass139.05
IUPAC Name3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(CF)n1
InChIInChI=1S/C6H6FN3/c1-10-4-5(3-8)6(2-7)9-10/h4H,2H2,1H3
InChIKeyKNWPOFUJAFWYRV-UHFFFAOYSA-N
XLogP0.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile (CID 88974079) is 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(CF)n1.
What is the InChIKey of 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is KNWPOFUJAFWYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN3/c1-10-4-5(3-8)6(2-7)9-10/h4H,2H2,1H3.
What are the key properties of 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile?
3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 139.13 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 88974079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).