ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile

C9H12F3N3 — CID 169218001

IUPACethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile
SMILESCC.Cc1cn(CC(F)(F)F)nc1C#N
InChIInChI=1S/C7H6F3N3.C2H6/c1-5-3-13(4-7(8,9)10)12-6(5)2-11;1-2/h3H,4H2,1H3;1-2H3
InChIKeyYLFNRPXJGZMNKO-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.65
Rot. Bonds1

About ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile

ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile (PubChem CID 169218001) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Nameethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile
PubChem CID169218001
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Nameethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile
SMILESCC.Cc1cn(CC(F)(F)F)nc1C#N
InChIInChI=1S/C7H6F3N3.C2H6/c1-5-3-13(4-7(8,9)10)12-6(5)2-11;1-2/h3H,4H2,1H3;1-2H3
InChIKeyYLFNRPXJGZMNKO-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile?
The IUPAC name of ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile (CID 169218001) is ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile?
The canonical SMILES for ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile is CC.Cc1cn(CC(F)(F)F)nc1C#N.
What is the InChIKey of ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile?
The InChIKey is YLFNRPXJGZMNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3.C2H6/c1-5-3-13(4-7(8,9)10)12-6(5)2-11;1-2/h3H,4H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile?
ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile has a molecular weight of 219.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 169218001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).