1-(fluoromethyl)pyrazole-4-carbonitrile

C5H4FN3 — CID 141119862

IUPAC1-(fluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CF)c1
InChIInChI=1S/C5H4FN3/c6-4-9-3-5(1-7)2-8-9/h2-3H,4H2
InChIKeyKJBXKZWZKYUSMI-UHFFFAOYSA-N
MW125.11 g/mol
LogP0.68
Rot. Bonds1

About 1-(fluoromethyl)pyrazole-4-carbonitrile

1-(fluoromethyl)pyrazole-4-carbonitrile (PubChem CID 141119862) has the molecular formula C5H4FN3 and a molecular weight of 125.11 g/mol. Its IUPAC name is 1-(fluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(fluoromethyl)pyrazole-4-carbonitrile
PubChem CID141119862
Molecular FormulaC5H4FN3
Molecular Weight125.11 g/mol
Exact Mass125.04
IUPAC Name1-(fluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CF)c1
InChIInChI=1S/C5H4FN3/c6-4-9-3-5(1-7)2-8-9/h2-3H,4H2
InChIKeyKJBXKZWZKYUSMI-UHFFFAOYSA-N
XLogP0.68
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.11
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(fluoromethyl)pyrazole-4-carbonitrile (CID 141119862) is 1-(fluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(fluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(fluoromethyl)pyrazole-4-carbonitrile is N#Cc1cnn(CF)c1.
What is the InChIKey of 1-(fluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is KJBXKZWZKYUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN3/c6-4-9-3-5(1-7)2-8-9/h2-3H,4H2.
What are the key properties of 1-(fluoromethyl)pyrazole-4-carbonitrile?
1-(fluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 125.11 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 141119862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).