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

C22H21N3O4 — CID 4828877

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H21N3O4/c1-14-21(15(2)25(24-14)17-9-5-4-6-10-17)22(28)29-13-20(27)23-19-12-8-7-11-18(19)16(3)26/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyONACHGHICPZOCE-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.49
Rot. Bonds6

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

[2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4828877) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4828877
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H21N3O4/c1-14-21(15(2)25(24-14)17-9-5-4-6-10-17)22(28)29-13-20(27)23-19-12-8-7-11-18(19)16(3)26/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyONACHGHICPZOCE-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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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4828877) is [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is ONACHGHICPZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-21(15(2)25(24-14)17-9-5-4-6-10-17)22(28)29-13-20(27)23-19-12-8-7-11-18(19)16(3)26/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(2-acetylanilino)-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-(2-acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4828877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).