1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C16H18N2O2 — CID 16771623

IUPAC1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)c3c2CCCC3)c1
InChIInChI=1S/C16H18N2O2/c1-10-7-11(2)9-12(8-10)18-14-6-4-3-5-13(14)15(17-18)16(19)20/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyVKBMOPQHCIZYLA-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.07
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 16771623) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID16771623
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)c3c2CCCC3)c1
InChIInChI=1S/C16H18N2O2/c1-10-7-11(2)9-12(8-10)18-14-6-4-3-5-13(14)15(17-18)16(19)20/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyVKBMOPQHCIZYLA-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 62812164
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62812163
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802
1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 79044658
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28976720
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111
1-naphthalen-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974030

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 16771623) is 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cc1cc(C)cc(-n2nc(C(=O)O)c3c2CCCC3)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is VKBMOPQHCIZYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-7-11(2)9-12(8-10)18-14-6-4-3-5-13(14)15(17-18)16(19)20/h7-9H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 16771623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).