3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile

C12H12F3N5 — CID 25247539

IUPAC3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)nn1CCC#N
InChIInChI=1S/C12H12F3N5/c1-8-9(7-19(2)17-8)10-6-11(12(13,14)15)18-20(10)5-3-4-16/h6-7H,3,5H2,1-2H3
InChIKeyKWXGEWHSPKFHOV-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.52
Rot. Bonds3

About 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile

3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile (PubChem CID 25247539) has the molecular formula C12H12F3N5 and a molecular weight of 283.26 g/mol. Its IUPAC name is 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
PubChem CID25247539
Molecular FormulaC12H12F3N5
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)nn1CCC#N
InChIInChI=1S/C12H12F3N5/c1-8-9(7-19(2)17-8)10-6-11(12(13,14)15)18-20(10)5-3-4-16/h6-7H,3,5H2,1-2H3
InChIKeyKWXGEWHSPKFHOV-UHFFFAOYSA-N
XLogP2.52
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile (CID 25247539) is 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile is Cc1nn(C)cc1-c1cc(C(F)(F)F)nn1CCC#N.
What is the InChIKey of 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
The InChIKey is KWXGEWHSPKFHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5/c1-8-9(7-19(2)17-8)10-6-11(12(13,14)15)18-20(10)5-3-4-16/h6-7H,3,5H2,1-2H3.
What are the key properties of 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile?
3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile has a molecular weight of 283.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 25247539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).