ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

C9H12F3N3 — CID 143431716

IUPACethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESCC.Cc1cn(CC#N)nc1C(F)(F)F
InChIInChI=1S/C7H6F3N3.C2H6/c1-5-4-13(3-2-11)12-6(5)7(8,9)10;1-2/h4H,3H2,1H3;1-2H3
InChIKeyDRSPEXWTKTZZSD-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.76
Rot. Bonds1

About ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 143431716) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
PubChem CID143431716
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Nameethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESCC.Cc1cn(CC#N)nc1C(F)(F)F
InChIInChI=1S/C7H6F3N3.C2H6/c1-5-4-13(3-2-11)12-6(5)7(8,9)10;1-2/h4H,3H2,1H3;1-2H3
InChIKeyDRSPEXWTKTZZSD-UHFFFAOYSA-N
XLogP2.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 143431716) is ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is CC.Cc1cn(CC#N)nc1C(F)(F)F.
What is the InChIKey of ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The InChIKey is DRSPEXWTKTZZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3.C2H6/c1-5-4-13(3-2-11)12-6(5)7(8,9)10;1-2/h4H,3H2,1H3;1-2H3.
What are the key properties of ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 219.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 143431716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).