1-(2,2-difluoroethyl)pyrazole-3-carbonitrile

C6H5F2N3 — CID 50896841

IUPAC1-(2,2-difluoroethyl)pyrazole-3-carbonitrile
SMILESN#Cc1ccn(CC(F)F)n1
InChIInChI=1S/C6H5F2N3/c7-6(8)4-11-2-1-5(3-9)10-11/h1-2,6H,4H2
InChIKeyVFDXINQYLMGHFR-UHFFFAOYSA-N
MW157.12 g/mol
LogP1.02
Rot. Bonds2

About 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile

1-(2,2-difluoroethyl)pyrazole-3-carbonitrile (PubChem CID 50896841) has the molecular formula C6H5F2N3 and a molecular weight of 157.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)pyrazole-3-carbonitrile
PubChem CID50896841
Molecular FormulaC6H5F2N3
Molecular Weight157.12 g/mol
Exact Mass157.05
IUPAC Name1-(2,2-difluoroethyl)pyrazole-3-carbonitrile
SMILESN#Cc1ccn(CC(F)F)n1
InChIInChI=1S/C6H5F2N3/c7-6(8)4-11-2-1-5(3-9)10-11/h1-2,6H,4H2
InChIKeyVFDXINQYLMGHFR-UHFFFAOYSA-N
XLogP1.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile (CID 50896841) is 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile is N#Cc1ccn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile?
The InChIKey is VFDXINQYLMGHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3/c7-6(8)4-11-2-1-5(3-9)10-11/h1-2,6H,4H2.
What are the key properties of 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile?
1-(2,2-difluoroethyl)pyrazole-3-carbonitrile has a molecular weight of 157.12 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 50896841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).