4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H24Cl2N6O — CID 135253172

IUPAC4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCN2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C21H24Cl2N6O/c1-14-18-19(23)17(21(30)25-16-5-3-15(22)4-6-16)13-24-20(18)29(26-14)12-11-28-9-7-27(2)8-10-28/h3-6,13H,7-12H2,1-2H3,(H,25,30)
InChIKeyHDLZOEQDEVUAMH-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135253172) has the molecular formula C21H24Cl2N6O and a molecular weight of 447.37 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135253172
Molecular FormulaC21H24Cl2N6O
Molecular Weight447.37 g/mol
Exact Mass446.14
IUPAC Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCN2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C21H24Cl2N6O/c1-14-18-19(23)17(21(30)25-16-5-3-15(22)4-6-16)13-24-20(18)29(26-14)12-11-28-9-7-27(2)8-10-28/h3-6,13H,7-12H2,1-2H3,(H,25,30)
InChIKeyHDLZOEQDEVUAMH-UHFFFAOYSA-N
XLogP3.55
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135253172) is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CCN2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HDLZOEQDEVUAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O/c1-14-18-19(23)17(21(30)25-16-5-3-15(22)4-6-16)13-24-20(18)29(26-14)12-11-28-9-7-27(2)8-10-28/h3-6,13H,7-12H2,1-2H3,(H,25,30).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135253172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).