1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C23H28ClN5O — CID 20927998

IUPAC1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C
InChIInChI=1S/C23H28ClN5O/c1-5-28-11-7-8-17(28)13-25-23(30)18-12-14(2)26-22-21(18)16(4)27-29(22)20-10-6-9-19(24)15(20)3/h6,9-10,12,17H,5,7-8,11,13H2,1-4H3,(H,25,30)
InChIKeyHBCUMPYXDJXXMY-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.21
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 20927998) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID20927998
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C
InChIInChI=1S/C23H28ClN5O/c1-5-28-11-7-8-17(28)13-25-23(30)18-12-14(2)26-22-21(18)16(4)27-29(22)20-10-6-9-19(24)15(20)3/h6,9-10,12,17H,5,7-8,11,13H2,1-4H3,(H,25,30)
InChIKeyHBCUMPYXDJXXMY-UHFFFAOYSA-N
XLogP4.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928025
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CID 92692683
1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928020
1-(3-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927965
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CID 20863964
3,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 43109626
2-(2,6-dichlorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94003929
2-amino-6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 55244322
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863949
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrrole-3-carboxamide
CID 11791829
1-(2-chlorophenyl)-3,6-dimethyl-N-[(2S)-4-phenylbutan-2-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92665267
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 20927998) is 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CCN1CCCC1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is HBCUMPYXDJXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-5-28-11-7-8-17(28)13-25-23(30)18-12-14(2)26-22-21(18)16(4)27-29(22)20-10-6-9-19(24)15(20)3/h6,9-10,12,17H,5,7-8,11,13H2,1-4H3,(H,25,30).
What are the key properties of 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 20927998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).