N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide

C13H13N3O3 — CID 45496926

IUPACN-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c1-2-16-10(5-6-14-16)13(17)15-9-3-4-11-12(7-9)19-8-18-11/h3-7H,2,8H2,1H3,(H,15,17)
InChIKeyDIKYHOGVHVWPNH-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.88
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide

N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide (PubChem CID 45496926) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide
PubChem CID45496926
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c1-2-16-10(5-6-14-16)13(17)15-9-3-4-11-12(7-9)19-8-18-11/h3-7H,2,8H2,1H3,(H,15,17)
InChIKeyDIKYHOGVHVWPNH-UHFFFAOYSA-N
XLogP1.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide (CID 45496926) is N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide?
The InChIKey is DIKYHOGVHVWPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-16-10(5-6-14-16)13(17)15-9-3-4-11-12(7-9)19-8-18-11/h3-7H,2,8H2,1H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 45496926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).