3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C14H14N4O4 — CID 175278187

IUPAC3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1nc(C#N)c2cc(C(=O)O)cnc21
InChIInChI=1S/C14H14N4O4/c1-14(2,3)22-11(19)7-18-12-9(10(5-15)17-18)4-8(6-16-12)13(20)21/h4,6H,7H2,1-3H3,(H,20,21)
InChIKeyQVABLMZYFCCBBO-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.34
Rot. Bonds3

About 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 175278187) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID175278187
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1nc(C#N)c2cc(C(=O)O)cnc21
InChIInChI=1S/C14H14N4O4/c1-14(2,3)22-11(19)7-18-12-9(10(5-15)17-18)4-8(6-16-12)13(20)21/h4,6H,7H2,1-3H3,(H,20,21)
InChIKeyQVABLMZYFCCBBO-UHFFFAOYSA-N
XLogP1.34
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 175278187) is 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is CC(C)(C)OC(=O)Cn1nc(C#N)c2cc(C(=O)O)cnc21.
What is the InChIKey of 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is QVABLMZYFCCBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-14(2,3)22-11(19)7-18-12-9(10(5-15)17-18)4-8(6-16-12)13(20)21/h4,6H,7H2,1-3H3,(H,20,21).
What are the key properties of 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 175278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).