1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C23H28N4O4S — CID 126741409

IUPAC1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1cccc(-n2nc(C(C)C)c3c(N4CCC(S(C)(=O)=O)CC4)cc(C(=O)O)nc32)c1
InChIInChI=1S/C23H28N4O4S/c1-14(2)21-20-19(26-10-8-17(9-11-26)32(4,30)31)13-18(23(28)29)24-22(20)27(25-21)16-7-5-6-15(3)12-16/h5-7,12-14,17H,8-11H2,1-4H3,(H,28,29)
InChIKeyHCVYMLGPODYYCL-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.56
Rot. Bonds5

About 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741409) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741409
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1cccc(-n2nc(C(C)C)c3c(N4CCC(S(C)(=O)=O)CC4)cc(C(=O)O)nc32)c1
InChIInChI=1S/C23H28N4O4S/c1-14(2)21-20-19(26-10-8-17(9-11-26)32(4,30)31)13-18(23(28)29)24-22(20)27(25-21)16-7-5-6-15(3)12-16/h5-7,12-14,17H,8-11H2,1-4H3,(H,28,29)
InChIKeyHCVYMLGPODYYCL-UHFFFAOYSA-N
XLogP3.56
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile
CID 161108893
4-[4-(cyclohexylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743725
ethyl 1-[3-(dimethylamino)phenyl]-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741820
4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741649
1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743419
3-cyclobutyl-N-(dimethylsulfamoyl)-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742471
3-cyclobutyl-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743605
1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743259
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
3-cyclobutyl-N-methylsulfonyl-1-phenyl-4-(4-propan-2-yloxypiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741570

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741409) is 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1cccc(-n2nc(C(C)C)c3c(N4CCC(S(C)(=O)=O)CC4)cc(C(=O)O)nc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is HCVYMLGPODYYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-14(2)21-20-19(26-10-8-17(9-11-26)32(4,30)31)13-18(23(28)29)24-22(20)27(25-21)16-7-5-6-15(3)12-16/h5-7,12-14,17H,8-11H2,1-4H3,(H,28,29).
What are the key properties of 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-(4-methylsulfonylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).