2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid

C9H12N2O2 — CID 82409111

IUPAC2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESCn1cc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C9H12N2O2/c1-11-5-7-4-6(9(12)13)2-3-8(7)10-11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyDOCNLRCKXGWTOI-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.61
Rot. Bonds1

About 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid

2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid (PubChem CID 82409111) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
PubChem CID82409111
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESCn1cc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C9H12N2O2/c1-11-5-7-4-6(9(12)13)2-3-8(7)10-11/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyDOCNLRCKXGWTOI-UHFFFAOYSA-N
XLogP0.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid (CID 82409111) is 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid is Cn1cc2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The InChIKey is DOCNLRCKXGWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-5-7-4-6(9(12)13)2-3-8(7)10-11/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid is sourced from PubChem (CID 82409111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).