1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C7H6F3N3 — CID 59154399

IUPAC1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCCn1cc(C#N)c(C(F)(F)F)n1
InChIInChI=1S/C7H6F3N3/c1-2-13-4-5(3-11)6(12-13)7(8,9)10/h4H,2H2,1H3
InChIKeyKRSKSBSRPIBIAA-UHFFFAOYSA-N
MW189.14 g/mol
LogP1.79
Rot. Bonds1

About 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 59154399) has the molecular formula C7H6F3N3 and a molecular weight of 189.14 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID59154399
Molecular FormulaC7H6F3N3
Molecular Weight189.14 g/mol
Exact Mass189.05
IUPAC Name1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCCn1cc(C#N)c(C(F)(F)F)n1
InChIInChI=1S/C7H6F3N3/c1-2-13-4-5(3-11)6(12-13)7(8,9)10/h4H,2H2,1H3
InChIKeyKRSKSBSRPIBIAA-UHFFFAOYSA-N
XLogP1.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 59154399) is 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is CCn1cc(C#N)c(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is KRSKSBSRPIBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3/c1-2-13-4-5(3-11)6(12-13)7(8,9)10/h4H,2H2,1H3.
What are the key properties of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 189.14 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 59154399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).