5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C11H12N4O3 — CID 82588832

IUPAC5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCc2c(c(C(=O)O)nn2CC#N)C1
InChIInChI=1S/C11H12N4O3/c1-7(16)14-4-2-9-8(6-14)10(11(17)18)13-15(9)5-3-12/h2,4-6H2,1H3,(H,17,18)
InChIKeyZERQQUMBSNLQGR-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.01
Rot. Bonds2

About 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 82588832) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID82588832
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCc2c(c(C(=O)O)nn2CC#N)C1
InChIInChI=1S/C11H12N4O3/c1-7(16)14-4-2-9-8(6-14)10(11(17)18)13-15(9)5-3-12/h2,4-6H2,1H3,(H,17,18)
InChIKeyZERQQUMBSNLQGR-UHFFFAOYSA-N
XLogP0.01
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 82588832) is 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is CC(=O)N1CCc2c(c(C(=O)O)nn2CC#N)C1.
What is the InChIKey of 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is ZERQQUMBSNLQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7(16)14-4-2-9-8(6-14)10(11(17)18)13-15(9)5-3-12/h2,4-6H2,1H3,(H,17,18).
What are the key properties of 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 82588832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).