[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C21H28ClN3O3 — CID 7978672

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)Nc2c(CC)cccc2CC)c1Cl
InChIInChI=1S/C21H28ClN3O3/c1-5-8-12-25-20(22)18(14(4)24-25)21(27)28-13-17(26)23-19-15(6-2)10-9-11-16(19)7-3/h9-11H,5-8,12-13H2,1-4H3,(H,23,26)
InChIKeyAARDGMYFGRQFRH-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.57
Rot. Bonds9

About [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7978672) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7978672
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)Nc2c(CC)cccc2CC)c1Cl
InChIInChI=1S/C21H28ClN3O3/c1-5-8-12-25-20(22)18(14(4)24-25)21(27)28-13-17(26)23-19-15(6-2)10-9-11-16(19)7-3/h9-11H,5-8,12-13H2,1-4H3,(H,23,26)
InChIKeyAARDGMYFGRQFRH-UHFFFAOYSA-N
XLogP4.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978628
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978642
[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978522
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853228
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978529
[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978503
1-butyl-5-chloro-3-methyl-N-(3-methylphenyl)pyrazole-4-carboxamide
CID 9038891
1-butyl-5-chloro-N-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 9209718
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7978672) is [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OCC(=O)Nc2c(CC)cccc2CC)c1Cl.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is AARDGMYFGRQFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-5-8-12-25-20(22)18(14(4)24-25)21(27)28-13-17(26)23-19-15(6-2)10-9-11-16(19)7-3/h9-11H,5-8,12-13H2,1-4H3,(H,23,26).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 405.93 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7978672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).