6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

C14H13ClN4O3S — CID 134438603

IUPAC6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Cl)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C14H13ClN4O3S/c1-19-14(20)12-9(7-11(15)17-13(12)18-19)16-8-5-3-4-6-10(8)23(2,21)22/h3-7H,1-2H3,(H2,16,17,18)
InChIKeyLRBWTTHGUGEZBU-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.06
Rot. Bonds3

About 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438603) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438603
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Cl)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C14H13ClN4O3S/c1-19-14(20)12-9(7-11(15)17-13(12)18-19)16-8-5-3-4-6-10(8)23(2,21)22/h3-7H,1-2H3,(H2,16,17,18)
InChIKeyLRBWTTHGUGEZBU-UHFFFAOYSA-N
XLogP2.06
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-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 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438603) is 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Cl)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is LRBWTTHGUGEZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3S/c1-19-14(20)12-9(7-11(15)17-13(12)18-19)16-8-5-3-4-6-10(8)23(2,21)22/h3-7H,1-2H3,(H2,16,17,18).
What are the key properties of 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 352.80 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).