3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

C13H20N2O — CID 70105628

IUPAC3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(C(C)(C)C)n[nH]c2C1
InChIInChI=1S/C13H20N2O/c1-12(2,3)11-10-8(14-15-11)6-13(4,5)7-9(10)16/h6-7H2,1-5H3,(H,14,15)
InChIKeyPWKZJAKNWWGIPE-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.86
Rot. Bonds

About 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (PubChem CID 70105628) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
PubChem CID70105628
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(C(C)(C)C)n[nH]c2C1
InChIInChI=1S/C13H20N2O/c1-12(2,3)11-10-8(14-15-11)6-13(4,5)7-9(10)16/h6-7H2,1-5H3,(H,14,15)
InChIKeyPWKZJAKNWWGIPE-UHFFFAOYSA-N
XLogP2.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (CID 70105628) is 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is CC1(C)CC(=O)c2c(C(C)(C)C)n[nH]c2C1.
What is the InChIKey of 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is PWKZJAKNWWGIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12(2,3)11-10-8(14-15-11)6-13(4,5)7-9(10)16/h6-7H2,1-5H3,(H,14,15).
What are the key properties of 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 220.32 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 70105628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).