7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one

C16H18BrN3O — CID 44825760

IUPAC7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIInChI=1S/C16H18BrN3O/c1-9-5-6-12(18-8-9)20-14-13(10(2)19-20)11(21)7-16(3,4)15(14)17/h5-6,8,15H,7H2,1-4H3
InChIKeyRTCMKAHTBJUOFR-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.93
Rot. Bonds1

About 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one

7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one (PubChem CID 44825760) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one
PubChem CID44825760
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIInChI=1S/C16H18BrN3O/c1-9-5-6-12(18-8-9)20-14-13(10(2)19-20)11(21)7-16(3,4)15(14)17/h5-6,8,15H,7H2,1-4H3
InChIKeyRTCMKAHTBJUOFR-UHFFFAOYSA-N
XLogP3.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one (CID 44825760) is 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one is Cc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one?
The InChIKey is RTCMKAHTBJUOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-9-5-6-12(18-8-9)20-14-13(10(2)19-20)11(21)7-16(3,4)15(14)17/h5-6,8,15H,7H2,1-4H3.
What are the key properties of 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one?
7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one has a molecular weight of 348.24 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 44825760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).