5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

C13H20N2O2 — CID 25161450

IUPAC5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C13H20N2O2/c1-4-13(2,3)8-5-6-10-9(7-8)11(12(16)17)15-14-10/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWMAPJAMXXZJLSF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds3

About 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (PubChem CID 25161450) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
PubChem CID25161450
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C13H20N2O2/c1-4-13(2,3)8-5-6-10-9(7-8)11(12(16)17)15-14-10/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWMAPJAMXXZJLSF-UHFFFAOYSA-N
XLogP2.65
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (CID 25161450) is 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid is CCC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1.
What is the InChIKey of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The InChIKey is WMAPJAMXXZJLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-13(2,3)8-5-6-10-9(7-8)11(12(16)17)15-14-10/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 25161450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).