1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide

C13H13F3N4 — CID 82527737

IUPAC1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cnn(-c2ccccc2CC)c1C(F)(F)F
InChIInChI=1S/C13H13F3N4/c1-2-8-5-3-4-6-10(8)20-11(13(14,15)16)9(7-19-20)12(17)18/h3-7H,2H2,1H3,(H3,17,18)
InChIKeyDTKXIQAOKJDMLB-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.74
Rot. Bonds3

About 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide

1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide (PubChem CID 82527737) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide
PubChem CID82527737
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cnn(-c2ccccc2CC)c1C(F)(F)F
InChIInChI=1S/C13H13F3N4/c1-2-8-5-3-4-6-10(8)20-11(13(14,15)16)9(7-19-20)12(17)18/h3-7H,2H2,1H3,(H3,17,18)
InChIKeyDTKXIQAOKJDMLB-UHFFFAOYSA-N
XLogP2.74
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836222
1-(2-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836227
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 82527528
1-(2-cyclopropylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836206
2-(2-ethylphenoxy)benzenecarboximidamide
CID 43364301
N-(2-amino-2-methylpropyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119630562
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide?
The IUPAC name of 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide (CID 82527737) is 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide?
The canonical SMILES for 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide is [H]/N=C(\N)c1cnn(-c2ccccc2CC)c1C(F)(F)F.
What is the InChIKey of 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide?
The InChIKey is DTKXIQAOKJDMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c1-2-8-5-3-4-6-10(8)20-11(13(14,15)16)9(7-19-20)12(17)18/h3-7H,2H2,1H3,(H3,17,18).
What are the key properties of 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide?
1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide has a molecular weight of 282.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide is sourced from PubChem (CID 82527737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).