3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile

C8H4F7N3 — CID 24993127

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H4F7N3/c1-18-3-4(2-16)5(17-18)6(9,10)7(11,12)8(13,14)15/h3H,1H3
InChIKeyXAUJSOZJBMLOES-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.58
Rot. Bonds2

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile

3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 24993127) has the molecular formula C8H4F7N3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
PubChem CID24993127
Molecular FormulaC8H4F7N3
Molecular Weight275.13 g/mol
Exact Mass275.03
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H4F7N3/c1-18-3-4(2-16)5(17-18)6(9,10)7(11,12)8(13,14)15/h3H,1H3
InChIKeyXAUJSOZJBMLOES-UHFFFAOYSA-N
XLogP2.58
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile (CID 24993127) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is XAUJSOZJBMLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F7N3/c1-18-3-4(2-16)5(17-18)6(9,10)7(11,12)8(13,14)15/h3H,1H3.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 275.13 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 24993127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).