3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid

C15H13N5O3 — CID 110458484

IUPAC3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccncc2)c2c1-c1[nH][nH]c(=O)c1CC2
InChIInChI=1S/C15H13N5O3/c21-14-9-1-2-10-11(12(9)17-18-14)13(15(22)23)19-20(10)7-8-3-5-16-6-4-8/h3-6H,1-2,7H2,(H,22,23)(H2,17,18,21)
InChIKeyRGSVLQSJXWJGLY-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.81
Rot. Bonds3

About 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid

3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid (PubChem CID 110458484) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid
PubChem CID110458484
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccncc2)c2c1-c1[nH][nH]c(=O)c1CC2
InChIInChI=1S/C15H13N5O3/c21-14-9-1-2-10-11(12(9)17-18-14)13(15(22)23)19-20(10)7-8-3-5-16-6-4-8/h3-6H,1-2,7H2,(H,22,23)(H2,17,18,21)
InChIKeyRGSVLQSJXWJGLY-UHFFFAOYSA-N
XLogP0.81
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
The IUPAC name of 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid (CID 110458484) is 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid.
What is the SMILES notation for 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
The canonical SMILES for 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid is O=C(O)c1nn(Cc2ccncc2)c2c1-c1[nH][nH]c(=O)c1CC2.
What is the InChIKey of 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
The InChIKey is RGSVLQSJXWJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c21-14-9-1-2-10-11(12(9)17-18-14)13(15(22)23)19-20(10)7-8-3-5-16-6-4-8/h3-6H,1-2,7H2,(H,22,23)(H2,17,18,21).
What are the key properties of 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid is sourced from PubChem (CID 110458484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).