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

C9H12N2O2 — CID 850411

IUPAC2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C9H12N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3,(H,12,13)
InChIKeyJPFHYMMFZMXFMY-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.00
Rot. Bonds1

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

2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 850411) 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-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID850411
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C9H12N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3,(H,12,13)
InChIKeyJPFHYMMFZMXFMY-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
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-3-carboxylic acid?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 850411) is 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cn1nc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is JPFHYMMFZMXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.00, 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-3-carboxylic acid is sourced from PubChem (CID 850411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).