6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one

C13H12N4O — CID 19805498

IUPAC6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one
SMILESNc1ccc2c(=O)n(Cc3cccnc3)[nH]c2c1
InChIInChI=1S/C13H12N4O/c14-10-3-4-11-12(6-10)16-17(13(11)18)8-9-2-1-5-15-7-9/h1-7,16H,8,14H2
InChIKeyDLMHPSKJSJYAQD-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.36
Rot. Bonds2

About 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one

6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one (PubChem CID 19805498) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one.

Molecular Properties

Compound Name6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one
PubChem CID19805498
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one
SMILESNc1ccc2c(=O)n(Cc3cccnc3)[nH]c2c1
InChIInChI=1S/C13H12N4O/c14-10-3-4-11-12(6-10)16-17(13(11)18)8-9-2-1-5-15-7-9/h1-7,16H,8,14H2
InChIKeyDLMHPSKJSJYAQD-UHFFFAOYSA-N
XLogP1.36
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one?
The IUPAC name of 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one (CID 19805498) is 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one.
What is the SMILES notation for 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one?
The canonical SMILES for 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one is Nc1ccc2c(=O)n(Cc3cccnc3)[nH]c2c1.
What is the InChIKey of 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one?
The InChIKey is DLMHPSKJSJYAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-10-3-4-11-12(6-10)16-17(13(11)18)8-9-2-1-5-15-7-9/h1-7,16H,8,14H2.
What are the key properties of 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one?
6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one has a molecular weight of 240.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(pyridin-3-ylmethyl)-1H-indazol-3-one is sourced from PubChem (CID 19805498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).