3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one

C10H14N2O — CID 54365317

IUPAC3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one
SMILESCc1[nH]nc2c1C(=O)C(C)C(C)C2
InChIInChI=1S/C10H14N2O/c1-5-4-8-9(7(3)11-12-8)10(13)6(5)2/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyUPJJBUMDNJGSLZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds

About 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one

3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one (PubChem CID 54365317) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one
PubChem CID54365317
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one
SMILESCc1[nH]nc2c1C(=O)C(C)C(C)C2
InChIInChI=1S/C10H14N2O/c1-5-4-8-9(7(3)11-12-8)10(13)6(5)2/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyUPJJBUMDNJGSLZ-UHFFFAOYSA-N
XLogP1.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one (CID 54365317) is 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one is Cc1[nH]nc2c1C(=O)C(C)C(C)C2.
What is the InChIKey of 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one?
The InChIKey is UPJJBUMDNJGSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-5-4-8-9(7(3)11-12-8)10(13)6(5)2/h5-6H,4H2,1-3H3,(H,11,12).
What are the key properties of 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one?
3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one has a molecular weight of 178.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 54365317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).