3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile

C12H10FN3 — CID 79016874

IUPAC3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C12H10FN3/c13-12-4-2-10(3-5-12)11-8-15-16(9-11)7-1-6-14/h2-5,8-9H,1,7H2
InChIKeyVASPXENOHRZQBJ-UHFFFAOYSA-N
MW215.23 g/mol
LogP2.60
Rot. Bonds3

About 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile

3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile (PubChem CID 79016874) has the molecular formula C12H10FN3 and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
PubChem CID79016874
Molecular FormulaC12H10FN3
Molecular Weight215.23 g/mol
Exact Mass215.09
IUPAC Name3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C12H10FN3/c13-12-4-2-10(3-5-12)11-8-15-16(9-11)7-1-6-14/h2-5,8-9H,1,7H2
InChIKeyVASPXENOHRZQBJ-UHFFFAOYSA-N
XLogP2.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile (CID 79016874) is 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is VASPXENOHRZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3/c13-12-4-2-10(3-5-12)11-8-15-16(9-11)7-1-6-14/h2-5,8-9H,1,7H2.
What are the key properties of 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile?
3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 215.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 79016874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).