[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C19H24ClN3O3 — CID 7904530

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2c(C)nn(CC(C)C)c2Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-11(2)9-23-18(20)17(14(5)22-23)19(25)26-10-16(24)21-15-7-12(3)6-13(4)8-15/h6-8,11H,9-10H2,1-5H3,(H,21,24)
InChIKeyMZSBQAFQQVMYQT-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.91
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904530) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904530
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2c(C)nn(CC(C)C)c2Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-11(2)9-23-18(20)17(14(5)22-23)19(25)26-10-16(24)21-15-7-12(3)6-13(4)8-15/h6-8,11H,9-10H2,1-5H3,(H,21,24)
InChIKeyMZSBQAFQQVMYQT-UHFFFAOYSA-N
XLogP3.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904227
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904514
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904237
(2-benzamido-2-oxoethyl) 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904379
[2-(4-acetamidophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904346
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978628
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577061
[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904455
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904542
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904196
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904530) is [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)c2c(C)nn(CC(C)C)c2Cl)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is MZSBQAFQQVMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-11(2)9-23-18(20)17(14(5)22-23)19(25)26-10-16(24)21-15-7-12(3)6-13(4)8-15/h6-8,11H,9-10H2,1-5H3,(H,21,24).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).