3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid

C9H12N2O2 — CID 73357534

IUPAC3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid
SMILESCc1[nH]nc2c1CCC(C(=O)O)C2
InChIInChI=1S/C9H12N2O2/c1-5-7-3-2-6(9(12)13)4-8(7)11-10-5/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyKSSBKFVAXPDBQB-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.91
Rot. Bonds1

About 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid

3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid (PubChem CID 73357534) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid
PubChem CID73357534
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid
SMILESCc1[nH]nc2c1CCC(C(=O)O)C2
InChIInChI=1S/C9H12N2O2/c1-5-7-3-2-6(9(12)13)4-8(7)11-10-5/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyKSSBKFVAXPDBQB-UHFFFAOYSA-N
XLogP0.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid (CID 73357534) is 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid is Cc1[nH]nc2c1CCC(C(=O)O)C2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid?
The InChIKey is KSSBKFVAXPDBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-7-3-2-6(9(12)13)4-8(7)11-10-5/h6H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid?
3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylic acid is sourced from PubChem (CID 73357534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).