1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane

C9H12F3N3 — CID 144505633

IUPAC1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane
SMILESCC.Cc1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C7H6F3N3.C2H6/c1-4-5(3-11)6(7(8,9)10)12-13(4)2;1-2/h1-2H3;1-2H3
InChIKeySZBSPCULBPKKQN-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.65
Rot. Bonds

About 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane

1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane (PubChem CID 144505633) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane.

Molecular Properties

Compound Name1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane
PubChem CID144505633
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane
SMILESCC.Cc1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C7H6F3N3.C2H6/c1-4-5(3-11)6(7(8,9)10)12-13(4)2;1-2/h1-2H3;1-2H3
InChIKeySZBSPCULBPKKQN-UHFFFAOYSA-N
XLogP2.65
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane?
The IUPAC name of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane (CID 144505633) is 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane.
What is the SMILES notation for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane?
The canonical SMILES for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane is CC.Cc1c(C#N)c(C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane?
The InChIKey is SZBSPCULBPKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3.C2H6/c1-4-5(3-11)6(7(8,9)10)12-13(4)2;1-2/h1-2H3;1-2H3.
What are the key properties of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane?
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane has a molecular weight of 219.21 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane is sourced from PubChem (CID 144505633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).