2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one

C13H10ClN3O — CID 14898738

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one
SMILESO=c1c2ccccc2[nH]n1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10ClN3O/c14-12-6-5-9(7-15-12)8-17-13(18)10-3-1-2-4-11(10)16-17/h1-7,16H,8H2
InChIKeyKBQIVVWCODTHSC-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.43
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one

2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one (PubChem CID 14898738) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one
PubChem CID14898738
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one
SMILESO=c1c2ccccc2[nH]n1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10ClN3O/c14-12-6-5-9(7-15-12)8-17-13(18)10-3-1-2-4-11(10)16-17/h1-7,16H,8H2
InChIKeyKBQIVVWCODTHSC-UHFFFAOYSA-N
XLogP2.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one (CID 14898738) is 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one is O=c1c2ccccc2[nH]n1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one?
The InChIKey is KBQIVVWCODTHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-12-6-5-9(7-15-12)8-17-13(18)10-3-1-2-4-11(10)16-17/h1-7,16H,8H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one?
2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one has a molecular weight of 259.70 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1H-indazol-3-one is sourced from PubChem (CID 14898738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).