(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate

C18H20N2O3 — CID 5225760

IUPAC(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate
SMILESCc1c2c(nn1COC(=O)c1ccccc1)CC(C)(C)CC2=O
InChIInChI=1S/C18H20N2O3/c1-12-16-14(9-18(2,3)10-15(16)21)19-20(12)11-23-17(22)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyMZCRUUAHCOAGDF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.16
Rot. Bonds3

About (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate

(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate (PubChem CID 5225760) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate
PubChem CID5225760
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate
SMILESCc1c2c(nn1COC(=O)c1ccccc1)CC(C)(C)CC2=O
InChIInChI=1S/C18H20N2O3/c1-12-16-14(9-18(2,3)10-15(16)21)19-20(12)11-23-17(22)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyMZCRUUAHCOAGDF-UHFFFAOYSA-N
XLogP3.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate?
The IUPAC name of (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate (CID 5225760) is (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate.
What is the SMILES notation for (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate?
The canonical SMILES for (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate is Cc1c2c(nn1COC(=O)c1ccccc1)CC(C)(C)CC2=O.
What is the InChIKey of (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate?
The InChIKey is MZCRUUAHCOAGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-16-14(9-18(2,3)10-15(16)21)19-20(12)11-23-17(22)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3.
What are the key properties of (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate?
(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate is sourced from PubChem (CID 5225760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).