4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile

C13H10F3N3 — CID 170855217

IUPAC4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESCCn1cc(-c2ccc(C#N)cc2C(F)(F)F)cn1
InChIInChI=1S/C13H10F3N3/c1-2-19-8-10(7-18-19)11-4-3-9(6-17)5-12(11)13(14,15)16/h3-5,7-8H,2H2,1H3
InChIKeySLZMBOPWMYXRNP-UHFFFAOYSA-N
MW265.24 g/mol
LogP3.46
Rot. Bonds2

About 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile

4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 170855217) has the molecular formula C13H10F3N3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID170855217
Molecular FormulaC13H10F3N3
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESCCn1cc(-c2ccc(C#N)cc2C(F)(F)F)cn1
InChIInChI=1S/C13H10F3N3/c1-2-19-8-10(7-18-19)11-4-3-9(6-17)5-12(11)13(14,15)16/h3-5,7-8H,2H2,1H3
InChIKeySLZMBOPWMYXRNP-UHFFFAOYSA-N
XLogP3.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile (CID 170855217) is 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile is CCn1cc(-c2ccc(C#N)cc2C(F)(F)F)cn1.
What is the InChIKey of 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is SLZMBOPWMYXRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3/c1-2-19-8-10(7-18-19)11-4-3-9(6-17)5-12(11)13(14,15)16/h3-5,7-8H,2H2,1H3.
What are the key properties of 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile?
4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 265.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170855217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).