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

C22H25ClN4OS — CID 122458169

IUPAC4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCSCC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C22H25ClN4OS/c1-13(2)15-4-6-16(7-5-15)25-22(28)18-12-24-21-19(20(18)23)14(3)26-27(21)17-8-10-29-11-9-17/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,28)
InChIKeyXTHSMCOLDREFCE-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.84
Rot. Bonds4

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

4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458169) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458169
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCSCC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C22H25ClN4OS/c1-13(2)15-4-6-16(7-5-15)25-22(28)18-12-24-21-19(20(18)23)14(3)26-27(21)17-8-10-29-11-9-17/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,28)
InChIKeyXTHSMCOLDREFCE-UHFFFAOYSA-N
XLogP5.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-cyclopentyl-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458361
4-chloro-3-methyl-N-(4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 145130823
4-chloro-N,1-bis(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458784
4-chloro-3-methyl-N-(4-methylphenyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253088
ethyl 4-chloro-1-cyclopentyl-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11301265
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
4-chloro-3-methyl-N-(4-methylphenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253287
4-chloro-N-(4-chlorophenyl)-1-(2-methoxyethyl)-3-methylpyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-3-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(2-methoxyethyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1-(2-methoxyethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-propan-2-yl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 162108614
4-chloro-N-(4-ethylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423455
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(4H-pyrazol-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253194
4-methyl-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 66504141
4-chloro-3-methyl-N-(4-methylphenyl)-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253264

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458169) is 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCSCC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XTHSMCOLDREFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-13(2)15-4-6-16(7-5-15)25-22(28)18-12-24-21-19(20(18)23)14(3)26-27(21)17-8-10-29-11-9-17/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,28).
What are the key properties of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).