6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide

C17H17ClN4O2 — CID 154484933

IUPAC6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide
SMILESCCc1ccccc1CNC(=O)n1[nH]c2nc(Cl)cc(C)c2c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-11-6-4-5-7-12(11)9-19-17(24)22-16(23)14-10(2)8-13(18)20-15(14)21-22/h4-8H,3,9H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyJZXGOGLIPAMZMO-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.01
Rot. Bonds3

About 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide

6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide (PubChem CID 154484933) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide
PubChem CID154484933
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide
SMILESCCc1ccccc1CNC(=O)n1[nH]c2nc(Cl)cc(C)c2c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-11-6-4-5-7-12(11)9-19-17(24)22-16(23)14-10(2)8-13(18)20-15(14)21-22/h4-8H,3,9H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyJZXGOGLIPAMZMO-UHFFFAOYSA-N
XLogP3.01
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide (CID 154484933) is 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide is CCc1ccccc1CNC(=O)n1[nH]c2nc(Cl)cc(C)c2c1=O.
What is the InChIKey of 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide?
The InChIKey is JZXGOGLIPAMZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-3-11-6-4-5-7-12(11)9-19-17(24)22-16(23)14-10(2)8-13(18)20-15(14)21-22/h4-8H,3,9H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide?
6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-ethylphenyl)methyl]-4-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 154484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).