4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile

C14H12F3N3 — CID 170641587

IUPAC4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile
SMILESCCc1cc(C(F)(F)F)nn1-c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H12F3N3/c1-3-11-7-13(14(15,16)17)19-20(11)12-5-4-10(8-18)9(2)6-12/h4-7H,3H2,1-2H3
InChIKeyNBZGKZYGUTWBHV-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.63
Rot. Bonds2

About 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile

4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile (PubChem CID 170641587) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile
PubChem CID170641587
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile
SMILESCCc1cc(C(F)(F)F)nn1-c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H12F3N3/c1-3-11-7-13(14(15,16)17)19-20(11)12-5-4-10(8-18)9(2)6-12/h4-7H,3H2,1-2H3
InChIKeyNBZGKZYGUTWBHV-UHFFFAOYSA-N
XLogP3.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 177165330
1-(2,6-difluorophenyl)-5-ethyl-3-(trifluoromethyl)pyrazole
CID 70791479
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
CID 81281681
[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine
CID 70847705
1,5-diethyl-3-(trifluoromethyl)pyrazole
CID 88973141
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-(3,5-diethylpyrazol-1-yl)-3-methylbenzonitrile
CID 107107403
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498
1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
CID 121211706
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile (CID 170641587) is 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile is CCc1cc(C(F)(F)F)nn1-c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile?
The InChIKey is NBZGKZYGUTWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3/c1-3-11-7-13(14(15,16)17)19-20(11)12-5-4-10(8-18)9(2)6-12/h4-7H,3H2,1-2H3.
What are the key properties of 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile?
4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile has a molecular weight of 279.27 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 170641587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).