2-tert-butyl-1-(4-methylphenyl)indazol-3-one

C18H20N2O — CID 157405861

IUPAC2-tert-butyl-1-(4-methylphenyl)indazol-3-one
SMILESCc1ccc(-n2c3ccccc3c(=O)n2C(C)(C)C)cc1
InChIInChI=1S/C18H20N2O/c1-13-9-11-14(12-10-13)19-16-8-6-5-7-15(16)17(21)20(19)18(2,3)4/h5-12H,1-4H3
InChIKeyJUVZQQZOSVARLK-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.86
Rot. Bonds1

About 2-tert-butyl-1-(4-methylphenyl)indazol-3-one

2-tert-butyl-1-(4-methylphenyl)indazol-3-one (PubChem CID 157405861) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-methylphenyl)indazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1-(4-methylphenyl)indazol-3-one
PubChem CID157405861
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-tert-butyl-1-(4-methylphenyl)indazol-3-one
SMILESCc1ccc(-n2c3ccccc3c(=O)n2C(C)(C)C)cc1
InChIInChI=1S/C18H20N2O/c1-13-9-11-14(12-10-13)19-16-8-6-5-7-15(16)17(21)20(19)18(2,3)4/h5-12H,1-4H3
InChIKeyJUVZQQZOSVARLK-UHFFFAOYSA-N
XLogP3.86
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-methylphenyl)indazol-3-one?
The IUPAC name of 2-tert-butyl-1-(4-methylphenyl)indazol-3-one (CID 157405861) is 2-tert-butyl-1-(4-methylphenyl)indazol-3-one.
What is the SMILES notation for 2-tert-butyl-1-(4-methylphenyl)indazol-3-one?
The canonical SMILES for 2-tert-butyl-1-(4-methylphenyl)indazol-3-one is Cc1ccc(-n2c3ccccc3c(=O)n2C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-methylphenyl)indazol-3-one?
The InChIKey is JUVZQQZOSVARLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-9-11-14(12-10-13)19-16-8-6-5-7-15(16)17(21)20(19)18(2,3)4/h5-12H,1-4H3.
What are the key properties of 2-tert-butyl-1-(4-methylphenyl)indazol-3-one?
2-tert-butyl-1-(4-methylphenyl)indazol-3-one has a molecular weight of 280.37 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-methylphenyl)indazol-3-one is sourced from PubChem (CID 157405861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).