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

C25H25ClN4O2 — CID 20928020

IUPAC1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C
InChIInChI=1S/C25H25ClN4O2/c1-5-32-22-12-7-6-9-18(22)14-27-25(31)19-13-15(2)28-24-23(19)17(4)29-30(24)21-11-8-10-20(26)16(21)3/h6-13H,5,14H2,1-4H3,(H,27,31)
InChIKeyFJYAOCUFNBQFHI-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.33
Rot. Bonds6

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

1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 20928020) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID20928020
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C
InChIInChI=1S/C25H25ClN4O2/c1-5-32-22-12-7-6-9-18(22)14-27-25(31)19-13-15(2)28-24-23(19)17(4)29-30(24)21-11-8-10-20(26)16(21)3/h6-13H,5,14H2,1-4H3,(H,27,31)
InChIKeyFJYAOCUFNBQFHI-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 20928020) is 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CCOc1ccccc1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is FJYAOCUFNBQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-5-32-22-12-7-6-9-18(22)14-27-25(31)19-13-15(2)28-24-23(19)17(4)29-30(24)21-11-8-10-20(26)16(21)3/h6-13H,5,14H2,1-4H3,(H,27,31).
What are the key properties of 1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 5.33, 6 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-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 20928020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).