6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C13H14N4O3 — CID 103543335

IUPAC6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccc(CNC(=O)c2cc3c(cc2N)OCO3)n1
InChIInChI=1S/C13H14N4O3/c1-17-3-2-8(16-17)6-15-13(18)9-4-11-12(5-10(9)14)20-7-19-11/h2-5H,6-7,14H2,1H3,(H,15,18)
InChIKeyCSMIILMLSKDECG-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.66
Rot. Bonds3

About 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 103543335) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID103543335
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccc(CNC(=O)c2cc3c(cc2N)OCO3)n1
InChIInChI=1S/C13H14N4O3/c1-17-3-2-8(16-17)6-15-13(18)9-4-11-12(5-10(9)14)20-7-19-11/h2-5H,6-7,14H2,1H3,(H,15,18)
InChIKeyCSMIILMLSKDECG-UHFFFAOYSA-N
XLogP0.66
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782
5-amino-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882259
6-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106368817
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103542950
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882800
6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 106391440
2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 103877691
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
2-bromo-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872980
4-hydroxy-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 113343584
5-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 82875126

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 103543335) is 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cn1ccc(CNC(=O)c2cc3c(cc2N)OCO3)n1.
What is the InChIKey of 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CSMIILMLSKDECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-17-3-2-8(16-17)6-15-13(18)9-4-11-12(5-10(9)14)20-7-19-11/h2-5H,6-7,14H2,1H3,(H,15,18).
What are the key properties of 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).