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

C26H27ClN4O2 — CID 135253242

IUPAC4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCOCc2ccccc2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C26H27ClN4O2/c1-17(2)20-9-11-21(12-10-20)29-26(32)22-15-28-25-23(24(22)27)18(3)30-31(25)13-14-33-16-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,32)
InChIKeyWKYVZBCSEALYPL-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.99
Rot. Bonds8

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

4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135253242) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135253242
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCOCc2ccccc2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C26H27ClN4O2/c1-17(2)20-9-11-21(12-10-20)29-26(32)22-15-28-25-23(24(22)27)18(3)30-31(25)13-14-33-16-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,32)
InChIKeyWKYVZBCSEALYPL-UHFFFAOYSA-N
XLogP5.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135253242) is 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CCOCc2ccccc2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is WKYVZBCSEALYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-17(2)20-9-11-21(12-10-20)29-26(32)22-15-28-25-23(24(22)27)18(3)30-31(25)13-14-33-16-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,32).
What are the key properties of 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(2-phenylmethoxyethyl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135253242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).