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

C21H21N3O4 — CID 2667677

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H21N3O4/c1-14-20(15(2)24(23-14)17-9-5-4-6-10-17)21(26)28-13-19(25)22-16-8-7-11-18(12-16)27-3/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyZLMJOEUIPXJBOV-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.29
Rot. Bonds6

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

[2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2667677) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2667677
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H21N3O4/c1-14-20(15(2)24(23-14)17-9-5-4-6-10-17)21(26)28-13-19(25)22-16-8-7-11-18(12-16)27-3/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyZLMJOEUIPXJBOV-UHFFFAOYSA-N
XLogP3.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2667677) is [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is COc1cccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is ZLMJOEUIPXJBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-20(15(2)24(23-14)17-9-5-4-6-10-17)21(26)28-13-19(25)22-16-8-7-11-18(12-16)27-3/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).