2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid

C14H20N2O4 — CID 146240415

IUPAC2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESCOC(=O)C(C)(C)Cn1cc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C14H20N2O4/c1-14(2,13(19)20-3)8-16-7-10-6-9(12(17)18)4-5-11(10)15-16/h7,9H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyCEWLFRXKXHICEO-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.27
Rot. Bonds4

About 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid

2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid (PubChem CID 146240415) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
PubChem CID146240415
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESCOC(=O)C(C)(C)Cn1cc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C14H20N2O4/c1-14(2,13(19)20-3)8-16-7-10-6-9(12(17)18)4-5-11(10)15-16/h7,9H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyCEWLFRXKXHICEO-UHFFFAOYSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid (CID 146240415) is 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid is COC(=O)C(C)(C)Cn1cc2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The InChIKey is CEWLFRXKXHICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,13(19)20-3)8-16-7-10-6-9(12(17)18)4-5-11(10)15-16/h7,9H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid is sourced from PubChem (CID 146240415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).