N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H17F4N5O — CID 55844623

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)NCCNc2cccc(F)c2C#N)c1C(F)(F)F
InChIInChI=1S/C21H17F4N5O/c1-13-5-2-3-8-18(13)30-19(21(23,24)25)15(12-29-30)20(31)28-10-9-27-17-7-4-6-16(22)14(17)11-26/h2-8,12,27H,9-10H2,1H3,(H,28,31)
InChIKeyADUASVNGMOUILQ-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55844623) has the molecular formula C21H17F4N5O and a molecular weight of 431.39 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55844623
Molecular FormulaC21H17F4N5O
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)NCCNc2cccc(F)c2C#N)c1C(F)(F)F
InChIInChI=1S/C21H17F4N5O/c1-13-5-2-3-8-18(13)30-19(21(23,24)25)15(12-29-30)20(31)28-10-9-27-17-7-4-6-16(22)14(17)11-26/h2-8,12,27H,9-10H2,1H3,(H,28,31)
InChIKeyADUASVNGMOUILQ-UHFFFAOYSA-N
XLogP4.05
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119630562
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
N-(5-cyano-2-methoxyphenyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 154806675
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
1-(2-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122133694
N-(2-hydroxy-5-methylphenyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60562342
[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid
CID 170168452
1-(2-methylphenyl)-N-(4-propylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112819239
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55859450
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
CID 75373596
N-(2-amino-1-cyclopropylethyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119617665

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55844623) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)NCCNc2cccc(F)c2C#N)c1C(F)(F)F.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ADUASVNGMOUILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O/c1-13-5-2-3-8-18(13)30-19(21(23,24)25)15(12-29-30)20(31)28-10-9-27-17-7-4-6-16(22)14(17)11-26/h2-8,12,27H,9-10H2,1H3,(H,28,31).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 431.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55844623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).