1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

C6H4F3N3 — CID 66509392

IUPAC1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C6H4F3N3/c7-6(8,9)4-12-3-5(1-10)2-11-12/h2-3H,4H2
InChIKeyLLAPTZUNRCHLCW-UHFFFAOYSA-N
MW175.11 g/mol
LogP1.32
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (PubChem CID 66509392) has the molecular formula C6H4F3N3 and a molecular weight of 175.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
PubChem CID66509392
Molecular FormulaC6H4F3N3
Molecular Weight175.11 g/mol
Exact Mass175.04
IUPAC Name1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C6H4F3N3/c7-6(8,9)4-12-3-5(1-10)2-11-12/h2-3H,4H2
InChIKeyLLAPTZUNRCHLCW-UHFFFAOYSA-N
XLogP1.32
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.11
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dimethylpyrazole
CID 136836
1-methyl-1H-pyrazole-4-carbonitrile
CID 12747521
1-tert-Butyl-1H-pyrazole-4-carbonitrile
CID 10953684
4-(chloromethyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 17854535
4-Bromo-1-(2,2-difluoroethyl)-1H-pyrazole
CID 53484477
4-Iodo-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 57516620
1-(Difluoromethyl)-4-iodo-1H-pyrazole
CID 57930964
1-(2,2-difluoroethyl)-4-iodo-1H-pyrazole
CID 60136656
(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)methanamine
CID 60146845
4-bromo-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 61030283
4-bromo-1-(3,3,3-trifluoropropyl)-1H-pyrazole
CID 64566558
(1-(2-fluoroethyl)-1H-pyrazol-4-yl)methanamine
CID 80695799

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (CID 66509392) is 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is N#Cc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is LLAPTZUNRCHLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3/c7-6(8,9)4-12-3-5(1-10)2-11-12/h2-3H,4H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 175.11 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 66509392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).