2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C12H18N2O2 — CID 105479371

IUPAC2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCC(C)(C)n1nc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14-10(11(15)16)8-6-4-5-7-9(8)13-14/h4-7H2,1-3H3,(H,15,16)
InChIKeyLPVHSBCNCHTTMA-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.22
Rot. Bonds1

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

2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 105479371) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID105479371
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCC(C)(C)n1nc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14-10(11(15)16)8-6-4-5-7-9(8)13-14/h4-7H2,1-3H3,(H,15,16)
InChIKeyLPVHSBCNCHTTMA-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 105479371) is 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CC(C)(C)n1nc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is LPVHSBCNCHTTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)14-10(11(15)16)8-6-4-5-7-9(8)13-14/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 105479371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).