2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one

C13H12ClN3O — CID 146047936

IUPAC2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one
SMILESO=C1NCCc2c1nn(Cc1ccccc1)c2Cl
InChIInChI=1S/C13H12ClN3O/c14-12-10-6-7-15-13(18)11(10)16-17(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,18)
InChIKeyCIMXMDXSOWANAU-UHFFFAOYSA-N
MW261.71 g/mol
LogP1.87
Rot. Bonds2

About 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one

2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one (PubChem CID 146047936) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one
PubChem CID146047936
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one
SMILESO=C1NCCc2c1nn(Cc1ccccc1)c2Cl
InChIInChI=1S/C13H12ClN3O/c14-12-10-6-7-15-13(18)11(10)16-17(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,18)
InChIKeyCIMXMDXSOWANAU-UHFFFAOYSA-N
XLogP1.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one (CID 146047936) is 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one is O=C1NCCc2c1nn(Cc1ccccc1)c2Cl.
What is the InChIKey of 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one?
The InChIKey is CIMXMDXSOWANAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-12-10-6-7-15-13(18)11(10)16-17(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,18).
What are the key properties of 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one?
2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one has a molecular weight of 261.71 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-chloro-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 146047936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).