N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide

C13H13N3O3 — CID 24790928

IUPACN-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
SMILESO=C(CCn1cccn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c17-13(4-7-16-6-1-5-14-16)15-10-2-3-11-12(8-10)19-9-18-11/h1-3,5-6,8H,4,7,9H2,(H,15,17)
InChIKeySBIPHOHXZFWVEK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.64
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide

N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide (PubChem CID 24790928) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
PubChem CID24790928
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
SMILESO=C(CCn1cccn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c17-13(4-7-16-6-1-5-14-16)15-10-2-3-11-12(8-10)19-9-18-11/h1-3,5-6,8H,4,7,9H2,(H,15,17)
InChIKeySBIPHOHXZFWVEK-UHFFFAOYSA-N
XLogP1.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.64
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)-3-pyrazol-1-ylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide (CID 24790928) is N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide is O=C(CCn1cccn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide?
The InChIKey is SBIPHOHXZFWVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-13(4-7-16-6-1-5-14-16)15-10-2-3-11-12(8-10)19-9-18-11/h1-3,5-6,8H,4,7,9H2,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide has a molecular weight of 259.26 g/mol, XLogP of 1.64, 4 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)-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 24790928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).