ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate

C11H16N2O3 — CID 131606701

IUPACethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1C(O)CCC2
InChIInChI=1S/C11H16N2O3/c1-3-16-11(15)10-9-7(13(2)12-10)5-4-6-8(9)14/h8,14H,3-6H2,1-2H3
InChIKeyWEHSEHMAFRVMHQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.97
Rot. Bonds2

About ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate

ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 131606701) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID131606701
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1C(O)CCC2
InChIInChI=1S/C11H16N2O3/c1-3-16-11(15)10-9-7(13(2)12-10)5-4-6-8(9)14/h8,14H,3-6H2,1-2H3
InChIKeyWEHSEHMAFRVMHQ-UHFFFAOYSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 131606701) is ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate is CCOC(=O)c1nn(C)c2c1C(O)CCC2.
What is the InChIKey of ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is WEHSEHMAFRVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-16-11(15)10-9-7(13(2)12-10)5-4-6-8(9)14/h8,14H,3-6H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate?
ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 131606701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).