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

C22H23N3O4 — CID 4803205

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H23N3O4/c1-14-10-11-19(28-4)18(12-14)23-20(26)13-29-22(27)21-15(2)24-25(16(21)3)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyVYBWRKMYTGCDDD-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.60
Rot. Bonds6

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

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4803205) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4803205
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H23N3O4/c1-14-10-11-19(28-4)18(12-14)23-20(26)13-29-22(27)21-15(2)24-25(16(21)3)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyVYBWRKMYTGCDDD-UHFFFAOYSA-N
XLogP3.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4803205) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is COc1ccc(C)cc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is VYBWRKMYTGCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-10-11-19(28-4)18(12-14)23-20(26)13-29-22(27)21-15(2)24-25(16(21)3)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4803205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).