[2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C22H23N3O3 — CID 4803206

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H23N3O3/c1-14-9-8-10-15(2)21(14)23-19(26)13-28-22(27)20-16(3)24-25(17(20)4)18-11-6-5-7-12-18/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyXCOZHMMSUPVNCC-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.90
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4803206) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4803206
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H23N3O3/c1-14-9-8-10-15(2)21(14)23-19(26)13-28-22(27)20-16(3)24-25(17(20)4)18-11-6-5-7-12-18/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyXCOZHMMSUPVNCC-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4803206) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is XCOZHMMSUPVNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-9-8-10-15(2)21(14)23-19(26)13-28-22(27)20-16(3)24-25(17(20)4)18-11-6-5-7-12-18/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4803206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).