N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide

C23H22ClN5O — CID 50826689

IUPACN-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NCc3ccccc3Cl)cnc3c2c(C)nn3C)cc1
InChIInChI=1S/C23H22ClN5O/c1-14-8-10-17(11-9-14)27-21-18(13-25-22-20(21)15(2)28-29(22)3)23(30)26-12-16-6-4-5-7-19(16)24/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,30)
InChIKeySIGZJOLHQBTUPB-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.91
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 50826689) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID50826689
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC NameN-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NCc3ccccc3Cl)cnc3c2c(C)nn3C)cc1
InChIInChI=1S/C23H22ClN5O/c1-14-8-10-17(11-9-14)27-21-18(13-25-22-20(21)15(2)28-29(22)3)23(30)26-12-16-6-4-5-7-19(16)24/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,30)
InChIKeySIGZJOLHQBTUPB-UHFFFAOYSA-N
XLogP4.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 50826689) is N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(Nc2c(C(=O)NCc3ccccc3Cl)cnc3c2c(C)nn3C)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SIGZJOLHQBTUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-14-8-10-17(11-9-14)27-21-18(13-25-22-20(21)15(2)28-29(22)3)23(30)26-12-16-6-4-5-7-19(16)24/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-(4-methylanilino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 50826689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).