[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

C28H25N3O6 — CID 46695631

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C28H25N3O6/c1-18(32)29-21-12-9-19(10-13-21)24(33)17-37-28(34)27-23(16-31(30-27)22-7-5-4-6-8-22)20-11-14-25(35-2)26(15-20)36-3/h4-16H,17H2,1-3H3,(H,29,32)
InChIKeyJTBPEIVHQMGCMM-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.55
Rot. Bonds9

About [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 46695631) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID46695631
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C28H25N3O6/c1-18(32)29-21-12-9-19(10-13-21)24(33)17-37-28(34)27-23(16-31(30-27)22-7-5-4-6-8-22)20-11-14-25(35-2)26(15-20)36-3/h4-16H,17H2,1-3H3,(H,29,32)
InChIKeyJTBPEIVHQMGCMM-UHFFFAOYSA-N
XLogP4.55
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 38257122
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 42496019
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
N-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29195602
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
[2-(4-chlorophenyl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703384
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrazole-3-carboxamide
CID 46441310
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46519216
4-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-3-carboxamide
CID 55968914
N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 25398478

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 46695631) is [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is JTBPEIVHQMGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-18(32)29-21-12-9-19(10-13-21)24(33)17-37-28(34)27-23(16-31(30-27)22-7-5-4-6-8-22)20-11-14-25(35-2)26(15-20)36-3/h4-16H,17H2,1-3H3,(H,29,32).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 46695631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).