N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H10F3N3O — CID 87008609

IUPACN-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3O/c1-3-9-5-4-6-10(7-9)18-13(21)11-8-20(2)19-12(11)14(15,16)17/h1,4-8H,2H3,(H,18,21)
InChIKeyPLBRJPPKBASBJU-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.67
Rot. Bonds2

About N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008609) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008609
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC NameN-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3O/c1-3-9-5-4-6-10(7-9)18-13(21)11-8-20(2)19-12(11)14(15,16)17/h1,4-8H,2H3,(H,18,21)
InChIKeyPLBRJPPKBASBJU-UHFFFAOYSA-N
XLogP2.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(cyclopropylcarbamoyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008414
1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86839426
1-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008593
1-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889852
N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008367
N-[4-(methanesulfonamido)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020352
N-(3-ethynylphenyl)-3-fluoropyridine-4-carboxamide
CID 64955247
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline
CID 83086334
3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 174993837
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008609) is N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is C#Cc1cccc(NC(=O)c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PLBRJPPKBASBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c1-3-9-5-4-6-10(7-9)18-13(21)11-8-20(2)19-12(11)14(15,16)17/h1,4-8H,2H3,(H,18,21).
What are the key properties of N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 293.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).