4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

C26H25ClN4O — CID 122458547

IUPAC4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(C4CCCCC4)cc3)c(Cl)c12
InChIInChI=1S/C26H25ClN4O/c1-17-23-24(27)22(16-28-25(23)31(30-17)21-10-6-3-7-11-21)26(32)29-20-14-12-19(13-15-20)18-8-4-2-5-9-18/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3,(H,29,32)
InChIKeyOILIWFCYFOZLQJ-UHFFFAOYSA-N
MW444.97 g/mol
LogP6.68
Rot. Bonds4

About 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458547) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458547
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(C4CCCCC4)cc3)c(Cl)c12
InChIInChI=1S/C26H25ClN4O/c1-17-23-24(27)22(16-28-25(23)31(30-17)21-10-6-3-7-11-21)26(32)29-20-14-12-19(13-15-20)18-8-4-2-5-9-18/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3,(H,29,32)
InChIKeyOILIWFCYFOZLQJ-UHFFFAOYSA-N
XLogP6.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458547) is 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(C4CCCCC4)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OILIWFCYFOZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-17-23-24(27)22(16-28-25(23)31(30-17)21-10-6-3-7-11-21)26(32)29-20-14-12-19(13-15-20)18-8-4-2-5-9-18/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3,(H,29,32).
What are the key properties of 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-cyclohexylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).