[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C22H21N3O4 — CID 8575341

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-21(15(2)25(24-14)19-7-5-4-6-8-19)22(28)29-13-20(27)17-9-11-18(12-10-17)23-16(3)26/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyPHVPAIDHZYYPLY-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.49
Rot. Bonds6

About [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8575341) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID8575341
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-21(15(2)25(24-14)19-7-5-4-6-8-19)22(28)29-13-20(27)17-9-11-18(12-10-17)23-16(3)26/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyPHVPAIDHZYYPLY-UHFFFAOYSA-N
XLogP3.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-acetamidophenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 51868857
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575282
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 18280455
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4784623
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 55450287
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 2740659
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 29316313

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 8575341) is [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is PHVPAIDHZYYPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-21(15(2)25(24-14)19-7-5-4-6-8-19)22(28)29-13-20(27)17-9-11-18(12-10-17)23-16(3)26/h4-12H,13H2,1-3H3,(H,23,26).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8575341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).