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

C11H16N2O2 — CID 112716237

IUPAC3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid
SMILESCc1[nH]nc2c1C(C(=O)O)C(C)(C)CC2
InChIInChI=1S/C11H16N2O2/c1-6-8-7(13-12-6)4-5-11(2,3)9(8)10(14)15/h9H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyHIFQDPMJPNBBIR-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds1

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

3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid (PubChem CID 112716237) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid
PubChem CID112716237
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid
SMILESCc1[nH]nc2c1C(C(=O)O)C(C)(C)CC2
InChIInChI=1S/C11H16N2O2/c1-6-8-7(13-12-6)4-5-11(2,3)9(8)10(14)15/h9H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyHIFQDPMJPNBBIR-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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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid?
The IUPAC name of 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid (CID 112716237) is 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid.
What is the SMILES notation for 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid?
The canonical SMILES for 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid is Cc1[nH]nc2c1C(C(=O)O)C(C)(C)CC2.
What is the InChIKey of 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid?
The InChIKey is HIFQDPMJPNBBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-6-8-7(13-12-6)4-5-11(2,3)9(8)10(14)15/h9H,4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid?
3,5,5-trimethyl-2,4,6,7-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 3,5,5-trimethyl-2,4,6,7-tetrahydroindazole-4-carboxylic acid is sourced from PubChem (CID 112716237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).