[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C27H23N3O5 — CID 3925529

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C27H23N3O5/c1-2-34-26(32)20-13-15-21(16-14-20)28-25(31)18-35-27(33)24-17-23(19-9-5-3-6-10-19)29-30(24)22-11-7-4-8-12-22/h3-17H,2,18H2,1H3,(H,28,31)
InChIKeyPQBXFSMKZJYPCO-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.51
Rot. Bonds8

About [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 3925529) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID3925529
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C27H23N3O5/c1-2-34-26(32)20-13-15-21(16-14-20)28-25(31)18-35-27(33)24-17-23(19-9-5-3-6-10-19)29-30(24)22-11-7-4-8-12-22/h3-17H,2,18H2,1H3,(H,28,31)
InChIKeyPQBXFSMKZJYPCO-UHFFFAOYSA-N
XLogP4.51
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503209
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
CID 58011087
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125444
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2400676
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate
CID 174476063

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 3925529) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is PQBXFSMKZJYPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-2-34-26(32)20-13-15-21(16-14-20)28-25(31)18-35-27(33)24-17-23(19-9-5-3-6-10-19)29-30(24)22-11-7-4-8-12-22/h3-17H,2,18H2,1H3,(H,28,31).
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 3925529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).