1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide

C13H14N4O3 — CID 64780851

IUPAC1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(Cc2cc(N)cc3c2OCOC3)c1
InChIInChI=1S/C13H14N4O3/c14-11-1-8(12-9(2-11)6-19-7-20-12)4-17-5-10(3-16-17)13(15)18/h1-3,5H,4,6-7,14H2,(H2,15,18)
InChIKeyOMJNZLFRPPFPID-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.48
Rot. Bonds3

About 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide (PubChem CID 64780851) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide
PubChem CID64780851
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(Cc2cc(N)cc3c2OCOC3)c1
InChIInChI=1S/C13H14N4O3/c14-11-1-8(12-9(2-11)6-19-7-20-12)4-17-5-10(3-16-17)13(15)18/h1-3,5H,4,6-7,14H2,(H2,15,18)
InChIKeyOMJNZLFRPPFPID-UHFFFAOYSA-N
XLogP0.48
TPSA105.39 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 ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide (CID 64780851) is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide is NC(=O)c1cnn(Cc2cc(N)cc3c2OCOC3)c1.
What is the InChIKey of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is OMJNZLFRPPFPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-11-1-8(12-9(2-11)6-19-7-20-12)4-17-5-10(3-16-17)13(15)18/h1-3,5H,4,6-7,14H2,(H2,15,18).
What are the key properties of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide?
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 64780851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).