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

C21H20FN3O3 — CID 7726915

IUPAC[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C21H20FN3O3/c1-14-4-6-15(7-5-14)20-18(21(27)28-13-19(26)24(2)3)12-25(23-20)17-10-8-16(22)9-11-17/h4-12H,13H2,1-3H3
InChIKeyCOMPCTFPSQNGPN-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.23
Rot. Bonds5

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

[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (PubChem CID 7726915) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
PubChem CID7726915
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C21H20FN3O3/c1-14-4-6-15(7-5-14)20-18(21(27)28-13-19(26)24(2)3)12-25(23-20)17-10-8-16(22)9-11-17/h4-12H,13H2,1-3H3
InChIKeyCOMPCTFPSQNGPN-UHFFFAOYSA-N
XLogP3.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 8603128
[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726911
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[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
methyl 2-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 27682175
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 41465232
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (CID 7726915) is [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)N(C)C)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is COMPCTFPSQNGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14-4-6-15(7-5-14)20-18(21(27)28-13-19(26)24(2)3)12-25(23-20)17-10-8-16(22)9-11-17/h4-12H,13H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7726915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).