1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C15H16N2O2 — CID 59836272

IUPAC1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C15H16N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19)
InChIKeyYUFBVOCZFLSNPO-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.51
Rot. Bonds3

About 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 59836272) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID59836272
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C15H16N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19)
InChIKeyYUFBVOCZFLSNPO-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
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Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
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Xinidamine
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Mfubinac
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1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
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CID 121029

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 59836272) is 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is YUFBVOCZFLSNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19).
What are the key properties of 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 59836272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).