1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C18H22N6O3 — CID 134699513

IUPAC1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(N3CCC[C@H]3c3nc(C(C)C)no3)c12
InChIInChI=1S/C18H22N6O3/c1-9(2)15-20-17(27-22-15)12-6-5-7-24(12)14-11(18(25)26)8-19-16-13(14)10(3)21-23(16)4/h8-9,12H,5-7H2,1-4H3,(H,25,26)/t12-/m0/s1
InChIKeySUDOPHMFUCNKME-LBPRGKRZSA-N
MW370.41 g/mol
LogP2.82
Rot. Bonds4

About 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 134699513) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID134699513
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(N3CCC[C@H]3c3nc(C(C)C)no3)c12
InChIInChI=1S/C18H22N6O3/c1-9(2)15-20-17(27-22-15)12-6-5-7-24(12)14-11(18(25)26)8-19-16-13(14)10(3)21-23(16)4/h8-9,12H,5-7H2,1-4H3,(H,25,26)/t12-/m0/s1
InChIKeySUDOPHMFUCNKME-LBPRGKRZSA-N
XLogP2.82
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 134708255
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937581
1-[(2R)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 97125030
5-phenyl-3-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 134707242
1-[4-[(2R)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 95128370
5-[(2S)-1-(3-methoxypyrazin-2-yl)pyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134701097
2-methyl-6-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70726099
1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70706984
[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97190483
N-cyclopentyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 70772545
6-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 134700083
5-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 90649325

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 134699513) is 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(N3CCC[C@H]3c3nc(C(C)C)no3)c12.
What is the InChIKey of 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is SUDOPHMFUCNKME-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-9(2)15-20-17(27-22-15)12-6-5-7-24(12)14-11(18(25)26)8-19-16-13(14)10(3)21-23(16)4/h8-9,12H,5-7H2,1-4H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 134699513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).