2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid

C9H12N2O3 — CID 82399801

IUPAC2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
SMILESCn1[nH]c2c(c1=O)CC(C(=O)O)CC2
InChIInChI=1S/C9H12N2O3/c1-11-8(12)6-4-5(9(13)14)2-3-7(6)10-11/h5,10H,2-4H2,1H3,(H,13,14)
InChIKeyHTNJWZHZHSHZSB-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.10
Rot. Bonds1

About 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid

2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid (PubChem CID 82399801) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
PubChem CID82399801
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
SMILESCn1[nH]c2c(c1=O)CC(C(=O)O)CC2
InChIInChI=1S/C9H12N2O3/c1-11-8(12)6-4-5(9(13)14)2-3-7(6)10-11/h5,10H,2-4H2,1H3,(H,13,14)
InChIKeyHTNJWZHZHSHZSB-UHFFFAOYSA-N
XLogP-0.10
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid (CID 82399801) is 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid is Cn1[nH]c2c(c1=O)CC(C(=O)O)CC2.
What is the InChIKey of 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
The InChIKey is HTNJWZHZHSHZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-8(12)6-4-5(9(13)14)2-3-7(6)10-11/h5,10H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 82399801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).