1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide

C13H13N3O3 — CID 24711856

IUPAC1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
SMILESNNC(=O)c1cccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c14-15-13(17)10-2-1-5-16(10)7-9-3-4-11-12(6-9)19-8-18-11/h1-6H,7-8,14H2,(H,15,17)
InChIKeyJRBCEDMPAYPMJR-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.87
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide

1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide (PubChem CID 24711856) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
PubChem CID24711856
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
SMILESNNC(=O)c1cccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c14-15-13(17)10-2-1-5-16(10)7-9-3-4-11-12(6-9)19-8-18-11/h1-6H,7-8,14H2,(H,15,17)
InChIKeyJRBCEDMPAYPMJR-UHFFFAOYSA-N
XLogP0.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124283
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)pyrrolo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 68811232
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821970
2-(1,3-benzodioxol-5-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
CID 136579374
1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
CID 83649262
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172670823
1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172663231
N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-3-pyridinyl)pyrrole-2-carboxamide
CID 53054931

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide (CID 24711856) is 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide is NNC(=O)c1cccn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide?
The InChIKey is JRBCEDMPAYPMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-15-13(17)10-2-1-5-16(10)7-9-3-4-11-12(6-9)19-8-18-11/h1-6H,7-8,14H2,(H,15,17).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide?
1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide has a molecular weight of 259.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide is sourced from PubChem (CID 24711856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).