1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid

C12H16N2O3 — CID 24860968

IUPAC1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H16N2O3/c1-4-14-10-7(9(13-14)11(16)17)5-12(2,3)6-8(10)15/h4-6H2,1-3H3,(H,16,17)
InChIKeyMSPXDHFEWGWWPY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

About 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid

1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid (PubChem CID 24860968) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid
PubChem CID24860968
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H16N2O3/c1-4-14-10-7(9(13-14)11(16)17)5-12(2,3)6-8(10)15/h4-6H2,1-3H3,(H,16,17)
InChIKeyMSPXDHFEWGWWPY-UHFFFAOYSA-N
XLogP1.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid (CID 24860968) is 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid?
The InChIKey is MSPXDHFEWGWWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-14-10-7(9(13-14)11(16)17)5-12(2,3)6-8(10)15/h4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid?
1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,5-dimethyl-7-oxo-4,6-dihydroindazole-3-carboxylic acid is sourced from PubChem (CID 24860968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).