[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C21H19ClFN3O3 — CID 7691024

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1C
InChIInChI=1S/C21H19ClFN3O3/c1-12-4-7-16(10-13(12)2)24-18(27)11-29-21(28)19-14(3)25-26(20(19)22)17-8-5-15(23)6-9-17/h4-10H,11H2,1-3H3,(H,24,27)
InChIKeyHLLSYWGHBSXPEN-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.39
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 7691024) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID7691024
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1C
InChIInChI=1S/C21H19ClFN3O3/c1-12-4-7-16(10-13(12)2)24-18(27)11-29-21(28)19-14(3)25-26(20(19)22)17-8-5-15(23)6-9-17/h4-10H,11H2,1-3H3,(H,24,27)
InChIKeyHLLSYWGHBSXPEN-UHFFFAOYSA-N
XLogP4.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690919
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691048
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575963
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576334
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
5-chloro-N-(3,4-dimethylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 680133
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 7691024) is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is HLLSYWGHBSXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-12-4-7-16(10-13(12)2)24-18(27)11-29-21(28)19-14(3)25-26(20(19)22)17-8-5-15(23)6-9-17/h4-10H,11H2,1-3H3,(H,24,27).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7691024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).