[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate

C22H19FN4O3 — CID 7726911

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C22H19FN4O3/c1-15-3-5-16(6-4-15)21-19(22(29)30-14-20(28)25-12-2-11-24)13-27(26-21)18-9-7-17(23)8-10-18/h3-10,13H,2,12,14H2,1H3,(H,25,28)
InChIKeyHEGDTWVQZBLVBN-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.17
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (PubChem CID 7726911) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
PubChem CID7726911
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C22H19FN4O3/c1-15-3-5-16(6-4-15)21-19(22(29)30-14-20(28)25-12-2-11-24)13-27(26-21)18-9-7-17(23)8-10-18/h3-10,13H,2,12,14H2,1H3,(H,25,28)
InChIKeyHEGDTWVQZBLVBN-UHFFFAOYSA-N
XLogP3.17
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684964
[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726915
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820496
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
CID 7800945
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
methyl 2-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 27682175

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (CID 7726911) is [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NCCC#N)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is HEGDTWVQZBLVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-15-3-5-16(6-4-15)21-19(22(29)30-14-20(28)25-12-2-11-24)13-27(26-21)18-9-7-17(23)8-10-18/h3-10,13H,2,12,14H2,1H3,(H,25,28).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7726911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).