3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

C16H17N3O2S — CID 16771153

IUPAC3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
SMILESCc1nc2c(cnn2Cc2ccsc2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H17N3O2S/c1-10-13(3-4-15(20)21)11(2)18-16-14(10)7-17-19(16)8-12-5-6-22-9-12/h5-7,9H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyXFZKVQRQCGPANB-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.18
Rot. Bonds5

About 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid (PubChem CID 16771153) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
PubChem CID16771153
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
SMILESCc1nc2c(cnn2Cc2ccsc2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H17N3O2S/c1-10-13(3-4-15(20)21)11(2)18-16-14(10)7-17-19(16)8-12-5-6-22-9-12/h5-7,9H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyXFZKVQRQCGPANB-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 43329020
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 16776065
3-[1-(2-hydroxyethyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propanoic acid
CID 16777088
1-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]-N-methylmethanamine
CID 43647714
6-thiophen-3-ylhexanoic acid
CID 24722734
2-(1-butan-2-yl-4,6-dimethylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 16773660
3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid
CID 11617286
4,5-dichloro-2-(thiophen-3-ylmethyl)pyridazin-3-one
CID 114386429
4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one
CID 114386335
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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 18119406

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid (CID 16771153) is 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid is Cc1nc2c(cnn2Cc2ccsc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The InChIKey is XFZKVQRQCGPANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-13(3-4-15(20)21)11(2)18-16-14(10)7-17-19(16)8-12-5-6-22-9-12/h5-7,9H,3-4,8H2,1-2H3,(H,20,21).
What are the key properties of 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid has a molecular weight of 315.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 16771153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).