[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate

C27H25N3O3 — CID 2491309

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(C)c1
InChIInChI=1S/C27H25N3O3/c1-18-14-19(2)26(20(3)15-18)28-25(31)17-33-27(32)24-16-23(21-10-6-4-7-11-21)29-30(24)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3,(H,28,31)
InChIKeyWGBGGDQHDARUJJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.26
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 2491309) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID2491309
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(C)c1
InChIInChI=1S/C27H25N3O3/c1-18-14-19(2)26(20(3)15-18)28-25(31)17-33-27(32)24-16-23(21-10-6-4-7-11-21)29-30(24)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3,(H,28,31)
InChIKeyWGBGGDQHDARUJJ-UHFFFAOYSA-N
XLogP5.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 31127005
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503209
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-phenylbenzoate
CID 7554635
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523391
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 2491309) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is WGBGGDQHDARUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-14-19(2)26(20(3)15-18)28-25(31)17-33-27(32)24-16-23(21-10-6-4-7-11-21)29-30(24)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3,(H,28,31).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 2491309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).