5-tert-butyl-2-methyl-1H-indazol-3-one

C12H16N2O — CID 59796798

IUPAC5-tert-butyl-2-methyl-1H-indazol-3-one
SMILESCn1[nH]c2ccc(C(C)(C)C)cc2c1=O
InChIInChI=1S/C12H16N2O/c1-12(2,3)8-5-6-10-9(7-8)11(15)14(4)13-10/h5-7,13H,1-4H3
InChIKeyDEHAYTLHCZIYFK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.16
Rot. Bonds

About 5-tert-butyl-2-methyl-1H-indazol-3-one

5-tert-butyl-2-methyl-1H-indazol-3-one (PubChem CID 59796798) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-1H-indazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-1H-indazol-3-one
PubChem CID59796798
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5-tert-butyl-2-methyl-1H-indazol-3-one
SMILESCn1[nH]c2ccc(C(C)(C)C)cc2c1=O
InChIInChI=1S/C12H16N2O/c1-12(2,3)8-5-6-10-9(7-8)11(15)14(4)13-10/h5-7,13H,1-4H3
InChIKeyDEHAYTLHCZIYFK-UHFFFAOYSA-N
XLogP2.16
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-1H-indazol-3-one?
The IUPAC name of 5-tert-butyl-2-methyl-1H-indazol-3-one (CID 59796798) is 5-tert-butyl-2-methyl-1H-indazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-methyl-1H-indazol-3-one?
The canonical SMILES for 5-tert-butyl-2-methyl-1H-indazol-3-one is Cn1[nH]c2ccc(C(C)(C)C)cc2c1=O.
What is the InChIKey of 5-tert-butyl-2-methyl-1H-indazol-3-one?
The InChIKey is DEHAYTLHCZIYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2,3)8-5-6-10-9(7-8)11(15)14(4)13-10/h5-7,13H,1-4H3.
What are the key properties of 5-tert-butyl-2-methyl-1H-indazol-3-one?
5-tert-butyl-2-methyl-1H-indazol-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-1H-indazol-3-one is sourced from PubChem (CID 59796798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).