4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide

C21H17ClN4O — CID 155552878

IUPAC4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccnc3n[nH]c(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C21H17ClN4O/c1-26(2)21(27)15-5-3-13(4-6-15)17-11-12-23-20-18(17)19(24-25-20)14-7-9-16(22)10-8-14/h3-12H,1-2H3,(H,23,24,25)
InChIKeyJTUNDPGYBIRPIG-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.65
Rot. Bonds3

About 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide

4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide (PubChem CID 155552878) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide
PubChem CID155552878
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccnc3n[nH]c(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C21H17ClN4O/c1-26(2)21(27)15-5-3-13(4-6-15)17-11-12-23-20-18(17)19(24-25-20)14-7-9-16(22)10-8-14/h3-12H,1-2H3,(H,23,24,25)
InChIKeyJTUNDPGYBIRPIG-UHFFFAOYSA-N
XLogP4.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide (CID 155552878) is 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccnc3n[nH]c(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is JTUNDPGYBIRPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-26(2)21(27)15-5-3-13(4-6-15)17-11-12-23-20-18(17)19(24-25-20)14-7-9-16(22)10-8-14/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide?
4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 376.85 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155552878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).