2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide

C15H13F3N4O — CID 172915492

IUPAC2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2cc(C(F)(F)F)ccc2C#N)cn1
InChIInChI=1S/C15H13F3N4O/c1-21(2)14(23)9-22-8-11(7-20-22)13-5-12(15(16,17)18)4-3-10(13)6-19/h3-5,7-8H,9H2,1-2H3
InChIKeyYJXOSDGYXQCZLT-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.53
Rot. Bonds3

About 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 172915492) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID172915492
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2cc(C(F)(F)F)ccc2C#N)cn1
InChIInChI=1S/C15H13F3N4O/c1-21(2)14(23)9-22-8-11(7-20-22)13-5-12(15(16,17)18)4-3-10(13)6-19/h3-5,7-8H,9H2,1-2H3
InChIKeyYJXOSDGYXQCZLT-UHFFFAOYSA-N
XLogP2.53
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171663223
2-[4-[5-(cyanomethyl)-2-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670115
6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid
CID 127037291
2-[4-[4-(cyanomethyl)-3-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670183
2-[4-(4-amino-2,5-difluorophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670012
2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 59492627
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid
CID 171906135
2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-fluoro-5-methylbenzoic acid
CID 172914566
2-[4-[3-(cyanomethyl)-4-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670326
2-[4-[5-(hydroxymethyl)-2-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 171919853

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 172915492) is 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(-c2cc(C(F)(F)F)ccc2C#N)cn1.
What is the InChIKey of 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is YJXOSDGYXQCZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-21(2)14(23)9-22-8-11(7-20-22)13-5-12(15(16,17)18)4-3-10(13)6-19/h3-5,7-8H,9H2,1-2H3.
What are the key properties of 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 322.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 172915492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).