methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate

C18H20N2O3 — CID 4247619

IUPACmethyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C18H20N2O3/c1-11-16-14(9-18(2,3)10-15(16)21)20(19-11)13-7-5-12(6-8-13)17(22)23-4/h5-8H,9-10H2,1-4H3
InChIKeyYECFXTYKISJUAQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.12
Rot. Bonds2

About methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate

methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate (PubChem CID 4247619) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
PubChem CID4247619
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C18H20N2O3/c1-11-16-14(9-18(2,3)10-15(16)21)20(19-11)13-7-5-12(6-8-13)17(22)23-4/h5-8H,9-10H2,1-4H3
InChIKeyYECFXTYKISJUAQ-UHFFFAOYSA-N
XLogP3.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
The IUPAC name of methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate (CID 4247619) is methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate is COC(=O)c1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1.
What is the InChIKey of methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
The InChIKey is YECFXTYKISJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-16-14(9-18(2,3)10-15(16)21)20(19-11)13-7-5-12(6-8-13)17(22)23-4/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate is sourced from PubChem (CID 4247619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).