2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid

C13H17N3O2 — CID 16776065

IUPAC2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
SMILESCc1nc2c(cnn2C(C)C)c(C)c1CC(=O)O
InChIInChI=1S/C13H17N3O2/c1-7(2)16-13-11(6-14-16)8(3)10(5-12(17)18)9(4)15-13/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyLCMWQFOMJHEIAR-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.26
Rot. Bonds3

About 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid

2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid (PubChem CID 16776065) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
PubChem CID16776065
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
SMILESCc1nc2c(cnn2C(C)C)c(C)c1CC(=O)O
InChIInChI=1S/C13H17N3O2/c1-7(2)16-13-11(6-14-16)8(3)10(5-12(17)18)9(4)15-13/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyLCMWQFOMJHEIAR-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-butan-2-yl-4,6-dimethylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 16773660
2-(4,6-dimethyl-1-propylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 55032246
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 18120518
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 17419738
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18271334
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 17478438
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)propanamide
CID 126811896
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 167934949
ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate
CID 24529993
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 18119406
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
CID 24651951
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 41099030

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid?
The IUPAC name of 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid (CID 16776065) is 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid.
What is the SMILES notation for 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid?
The canonical SMILES for 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid is Cc1nc2c(cnn2C(C)C)c(C)c1CC(=O)O.
What is the InChIKey of 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid?
The InChIKey is LCMWQFOMJHEIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7(2)16-13-11(6-14-16)8(3)10(5-12(17)18)9(4)15-13/h6-7H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid?
2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid has a molecular weight of 247.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid is sourced from PubChem (CID 16776065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).