4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C20H18Cl2N6O — CID 122457985

IUPAC4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)n(C)n1
InChIInChI=1S/C20H18Cl2N6O/c1-11-8-15(27(3)25-11)10-28-19-17(12(2)26-28)18(22)16(9-23-19)20(29)24-14-6-4-13(21)5-7-14/h4-9H,10H2,1-3H3,(H,24,29)
InChIKeyQEEQADFQRRINAE-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.39
Rot. Bonds4

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

4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457985) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457985
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)n(C)n1
InChIInChI=1S/C20H18Cl2N6O/c1-11-8-15(27(3)25-11)10-28-19-17(12(2)26-28)18(22)16(9-23-19)20(29)24-14-6-4-13(21)5-7-14/h4-9H,10H2,1-3H3,(H,24,29)
InChIKeyQEEQADFQRRINAE-UHFFFAOYSA-N
XLogP4.39
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.39
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)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457985) is 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)n(C)n1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QEEQADFQRRINAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c1-11-8-15(27(3)25-11)10-28-19-17(12(2)26-28)18(22)16(9-23-19)20(29)24-14-6-4-13(21)5-7-14/h4-9H,10H2,1-3H3,(H,24,29).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 4.39, 4 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)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).