[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C22H23N3O4 — CID 7523391

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H23N3O4/c1-14-10-15(2)20(16(3)11-14)23-19(26)13-29-22(27)21-18(28-4)12-25(24-21)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyKMAMFUZNHWQRHG-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.60
Rot. Bonds6

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

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 7523391) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID7523391
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H23N3O4/c1-14-10-15(2)20(16(3)11-14)23-19(26)13-29-22(27)21-18(28-4)12-25(24-21)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyKMAMFUZNHWQRHG-UHFFFAOYSA-N
XLogP3.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523396
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
4-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55499348
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8725416
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8725346
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703402

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 7523391) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is KMAMFUZNHWQRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-10-15(2)20(16(3)11-14)23-19(26)13-29-22(27)21-18(28-4)12-25(24-21)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 7523391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).