3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide

C13H17F3N4O — CID 38024465

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-9-11(10(2)20(19-9)7-3-6-17)4-5-12(21)18-8-13(14,15)16/h3-5,7-8H2,1-2H3,(H,18,21)
InChIKeyOGQVJPATCKCZBI-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.02
Rot. Bonds6

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 38024465) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID38024465
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-9-11(10(2)20(19-9)7-3-6-17)4-5-12(21)18-8-13(14,15)16/h3-5,7-8H2,1-2H3,(H,18,21)
InChIKeyOGQVJPATCKCZBI-UHFFFAOYSA-N
XLogP2.02
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 38024465) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OGQVJPATCKCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-9-11(10(2)20(19-9)7-3-6-17)4-5-12(21)18-8-13(14,15)16/h3-5,7-8H2,1-2H3,(H,18,21).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 302.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 38024465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).