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

C17H16N4O3 — CID 110458477

IUPAC3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid
SMILESCC(c1ccccc1)n1nc(C(=O)O)c2c1CCc1c-2[nH][nH]c1=O
InChIInChI=1S/C17H16N4O3/c1-9(10-5-3-2-4-6-10)21-12-8-7-11-14(18-19-16(11)22)13(12)15(20-21)17(23)24/h2-6,9H,7-8H2,1H3,(H,23,24)(H2,18,19,22)
InChIKeyVQRZDCGYVRFXAP-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.97
Rot. Bonds3

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

3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid (PubChem CID 110458477) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid
PubChem CID110458477
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid
SMILESCC(c1ccccc1)n1nc(C(=O)O)c2c1CCc1c-2[nH][nH]c1=O
InChIInChI=1S/C17H16N4O3/c1-9(10-5-3-2-4-6-10)21-12-8-7-11-14(18-19-16(11)22)13(12)15(20-21)17(23)24/h2-6,9H,7-8H2,1H3,(H,23,24)(H2,18,19,22)
InChIKeyVQRZDCGYVRFXAP-UHFFFAOYSA-N
XLogP1.97
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
The IUPAC name of 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid (CID 110458477) is 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid.
What is the SMILES notation for 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
The canonical SMILES for 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid is CC(c1ccccc1)n1nc(C(=O)O)c2c1CCc1c-2[nH][nH]c1=O.
What is the InChIKey of 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
The InChIKey is VQRZDCGYVRFXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-9(10-5-3-2-4-6-10)21-12-8-7-11-14(18-19-16(11)22)13(12)15(20-21)17(23)24/h2-6,9H,7-8H2,1H3,(H,23,24)(H2,18,19,22).
What are the key properties of 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid?
3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(1-phenylethyl)-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylic acid is sourced from PubChem (CID 110458477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).