5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C8H8F3N3O — CID 1485578

IUPAC5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCCOc1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H8F3N3O/c1-3-15-7-5(4-12)6(8(9,10)11)13-14(7)2/h3H2,1-2H3
InChIKeyAHTJZTOHEVZDNW-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.71
Rot. Bonds2

About 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1485578) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1485578
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCCOc1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H8F3N3O/c1-3-15-7-5(4-12)6(8(9,10)11)13-14(7)2/h3H2,1-2H3
InChIKeyAHTJZTOHEVZDNW-UHFFFAOYSA-N
XLogP1.71
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1485578) is 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is CCOc1c(C#N)c(C(F)(F)F)nn1C.
What is the InChIKey of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is AHTJZTOHEVZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c1-3-15-7-5(4-12)6(8(9,10)11)13-14(7)2/h3H2,1-2H3.
What are the key properties of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 219.17 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1485578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).