[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C21H21N3O6 — CID 7991975

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2nn(-c3ccccc3)cc2OC)c1
InChIInChI=1S/C21H21N3O6/c1-27-15-9-10-17(28-2)16(11-15)22-19(25)13-30-21(26)20-18(29-3)12-24(23-20)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyDSLIKJXOQLNXHJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.69
Rot. Bonds8

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 7991975) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID7991975
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2nn(-c3ccccc3)cc2OC)c1
InChIInChI=1S/C21H21N3O6/c1-27-15-9-10-17(28-2)16(11-15)22-19(25)13-30-21(26)20-18(29-3)12-24(23-20)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyDSLIKJXOQLNXHJ-UHFFFAOYSA-N
XLogP2.69
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523391
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 4145246
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992218

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 7991975) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2nn(-c3ccccc3)cc2OC)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is DSLIKJXOQLNXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-27-15-9-10-17(28-2)16(11-15)22-19(25)13-30-21(26)20-18(29-3)12-24(23-20)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 7991975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).