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

C21H19N3O5 — CID 2531984

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5/c1-13-20(14(2)24(23-13)16-6-4-3-5-7-16)21(26)27-11-19(25)22-15-8-9-17-18(10-15)29-12-28-17/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyYGJNHOURDAQBHG-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.01
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2531984) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2531984
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5/c1-13-20(14(2)24(23-13)16-6-4-3-5-7-16)21(26)27-11-19(25)22-15-8-9-17-18(10-15)29-12-28-17/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyYGJNHOURDAQBHG-UHFFFAOYSA-N
XLogP3.01
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2531984) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is YGJNHOURDAQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-20(14(2)24(23-13)16-6-4-3-5-7-16)21(26)27-11-19(25)22-15-8-9-17-18(10-15)29-12-28-17/h3-10H,11-12H2,1-2H3,(H,22,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2531984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).