1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C16H16Cl2N2O — CID 5091282

IUPAC1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2cc(Cl)ccc2Cl)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H16Cl2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-6-10(17)4-5-11(12)18/h4-6H,7-8H2,1-3H3
InChIKeyOEBDLWOHYYZOBD-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.64
Rot. Bonds1

About 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 5091282) has the molecular formula C16H16Cl2N2O and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID5091282
Molecular FormulaC16H16Cl2N2O
Molecular Weight323.22 g/mol
Exact Mass322.06
IUPAC Name1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2cc(Cl)ccc2Cl)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H16Cl2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-6-10(17)4-5-11(12)18/h4-6H,7-8H2,1-3H3
InChIKeyOEBDLWOHYYZOBD-UHFFFAOYSA-N
XLogP4.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 5091282) is 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2cc(Cl)ccc2Cl)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is OEBDLWOHYYZOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-6-10(17)4-5-11(12)18/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 323.22 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 5091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).