4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile

C13H10F3N3O — CID 115467833

IUPAC4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCn2cccn2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)11-8-10(9-17)2-3-12(11)20-7-6-19-5-1-4-18-19/h1-5,8H,6-7H2
InChIKeyCRQUTOYWHDBPDZ-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.85
Rot. Bonds4

About 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile

4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115467833) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115467833
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCn2cccn2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)11-8-10(9-17)2-3-12(11)20-7-6-19-5-1-4-18-19/h1-5,8H,6-7H2
InChIKeyCRQUTOYWHDBPDZ-UHFFFAOYSA-N
XLogP2.85
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile (CID 115467833) is 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCn2cccn2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is CRQUTOYWHDBPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c14-13(15,16)11-8-10(9-17)2-3-12(11)20-7-6-19-5-1-4-18-19/h1-5,8H,6-7H2.
What are the key properties of 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile?
4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 281.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).