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

C20H23F3N4O — CID 134002820

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-14-17(15(2)27(25-14)12-6-11-24)9-10-19(28)26(3)13-16-7-4-5-8-18(16)20(21,22)23/h4-5,7-8H,6,9-10,12-13H2,1-3H3
InChIKeyQKYMIENFFSUZNJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.02
Rot. Bonds7

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

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 134002820) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID134002820
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-14-17(15(2)27(25-14)12-6-11-24)9-10-19(28)26(3)13-16-7-4-5-8-18(16)20(21,22)23/h4-5,7-8H,6,9-10,12-13H2,1-3H3
InChIKeyQKYMIENFFSUZNJ-UHFFFAOYSA-N
XLogP4.02
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533411
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058992
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
CID 109399955
N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533208
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 38035306
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 60566048
N-[(2-bromophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 31215782
3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
CID 31533439
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 46456760
N-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 55910481

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 134002820) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is QKYMIENFFSUZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-14-17(15(2)27(25-14)12-6-11-24)9-10-19(28)26(3)13-16-7-4-5-8-18(16)20(21,22)23/h4-5,7-8H,6,9-10,12-13H2,1-3H3.
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 392.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 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-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 134002820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).