1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C17H18N2O2 — CID 749826

IUPAC1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O2/c1-11-15-13(9-17(2,3)10-14(15)20)19(18-11)16(21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyCEUZPNLOWRYWGA-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.04
Rot. Bonds1

About 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 749826) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID749826
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O2/c1-11-15-13(9-17(2,3)10-14(15)20)19(18-11)16(21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyCEUZPNLOWRYWGA-UHFFFAOYSA-N
XLogP3.04
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 749826) is 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is CEUZPNLOWRYWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-15-13(9-17(2,3)10-14(15)20)19(18-11)16(21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 282.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 749826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).