3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid

C11H16N2O2 — CID 83862106

IUPAC3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid
SMILESCc1[nH]nc2c1C(C(=O)O)CC(C)(C)C2
InChIInChI=1S/C11H16N2O2/c1-6-9-7(10(14)15)4-11(2,3)5-8(9)13-12-6/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyUQYOCSZHBCIXKX-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds1

About 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid

3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid (PubChem CID 83862106) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid.

Molecular Properties

Compound Name3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid
PubChem CID83862106
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid
SMILESCc1[nH]nc2c1C(C(=O)O)CC(C)(C)C2
InChIInChI=1S/C11H16N2O2/c1-6-9-7(10(14)15)4-11(2,3)5-8(9)13-12-6/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyUQYOCSZHBCIXKX-UHFFFAOYSA-N
XLogP1.86
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 3240332
3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 25163409
5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 25161450
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
2-(3,5-diethyl-1H-pyrazol-4-yl)acetic acid
CID 50987854
5-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 57561759
5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 64592199
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 71695302
3-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid hydrochloride
CID 177800146
[3-(3,5-Dimethyl-1H-pyrazol-4-yl)-adamantan-1-yl]-acetic acid
CID 3161842

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid?
The IUPAC name of 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid (CID 83862106) is 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid.
What is the SMILES notation for 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid?
The canonical SMILES for 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid is Cc1[nH]nc2c1C(C(=O)O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid?
The InChIKey is UQYOCSZHBCIXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-6-9-7(10(14)15)4-11(2,3)5-8(9)13-12-6/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid?
3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2,4,5,7-tetrahydroindazole-4-carboxylic acid is sourced from PubChem (CID 83862106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).