3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide

C20H19N3O3 — CID 46105428

IUPAC3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H19N3O3/c1-3-23-17(20(24)21-15-7-4-13(2)5-8-15)11-16(22-23)14-6-9-18-19(10-14)26-12-25-18/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyTZXHMBYGHQZIBI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.86
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide (PubChem CID 46105428) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide
PubChem CID46105428
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H19N3O3/c1-3-23-17(20(24)21-15-7-4-13(2)5-8-15)11-16(22-23)14-6-9-18-19(10-14)26-12-25-18/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyTZXHMBYGHQZIBI-UHFFFAOYSA-N
XLogP3.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide (CID 46105428) is 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide is CCn1nc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
The InChIKey is TZXHMBYGHQZIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-23-17(20(24)21-15-7-4-13(2)5-8-15)11-16(22-23)14-6-9-18-19(10-14)26-12-25-18/h4-11H,3,12H2,1-2H3,(H,21,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46105428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).