4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C24H30ClN5O — CID 122457787

IUPAC4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN1CCC(n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(C)C)cc4)cnc32)CC1
InChIInChI=1S/C24H30ClN5O/c1-5-29-12-10-19(11-13-29)30-23-21(16(4)28-30)22(25)20(14-26-23)24(31)27-18-8-6-17(7-9-18)15(2)3/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,27,31)
InChIKeyHJTPNKRMZSLJEX-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.43
Rot. Bonds5

About 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457787) has the molecular formula C24H30ClN5O and a molecular weight of 439.99 g/mol. Its IUPAC name is 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457787
Molecular FormulaC24H30ClN5O
Molecular Weight439.99 g/mol
Exact Mass439.21
IUPAC Name4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN1CCC(n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(C)C)cc4)cnc32)CC1
InChIInChI=1S/C24H30ClN5O/c1-5-29-12-10-19(11-13-29)30-23-21(16(4)28-30)22(25)20(14-26-23)24(31)27-18-8-6-17(7-9-18)15(2)3/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,27,31)
InChIKeyHJTPNKRMZSLJEX-UHFFFAOYSA-N
XLogP5.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457787) is 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is CCN1CCC(n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(C)C)cc4)cnc32)CC1.
What is the InChIKey of 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HJTPNKRMZSLJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O/c1-5-29-12-10-19(11-13-29)30-23-21(16(4)28-30)22(25)20(14-26-23)24(31)27-18-8-6-17(7-9-18)15(2)3/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,27,31).
What are the key properties of 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).