(5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one

C16H16Br2N2O — CID 1276184

IUPAC(5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)[C@H](Br)C(C)(C)[C@H]2Br
InChIInChI=1S/C16H16Br2N2O/c1-9-11-12(14(17)16(2,3)15(18)13(11)21)20(19-9)10-7-5-4-6-8-10/h4-8,14-15H,1-3H3/t14-,15-/m0/s1
InChIKeyRTIFWUFFVFEQBA-GJZGRUSLSA-N
MW412.13 g/mol
LogP4.60
Rot. Bonds1

About (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one

(5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one (PubChem CID 1276184) has the molecular formula C16H16Br2N2O and a molecular weight of 412.13 g/mol. Its IUPAC name is (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
PubChem CID1276184
Molecular FormulaC16H16Br2N2O
Molecular Weight412.13 g/mol
Exact Mass409.96
IUPAC Name(5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)[C@H](Br)C(C)(C)[C@H]2Br
InChIInChI=1S/C16H16Br2N2O/c1-9-11-12(14(17)16(2,3)15(18)13(11)21)20(19-9)10-7-5-4-6-8-10/h4-8,14-15H,1-3H3/t14-,15-/m0/s1
InChIKeyRTIFWUFFVFEQBA-GJZGRUSLSA-N
XLogP4.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
CID 5121882
8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
CID 162668581
3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one
CID 13068072
8-hydroxy-4-methyl-2-phenylphthalazin-1-one
CID 5492996
7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione
CID 167636243
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-1-phenylpyrazole-4-sulfonamide
CID 19683137
2,5-bis(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,3,4-oxadiazole
CID 2740693
3,4-dimethyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 155424536
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
(6S)-6-(furan-2-yl)-3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 7447099
3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 136705112
4-(4-fluorophenyl)-5-methoxy-3-methyl-1-phenylpyrazole
CID 127028497

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one (CID 1276184) is (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccccc2)c2c1C(=O)[C@H](Br)C(C)(C)[C@H]2Br.
What is the InChIKey of (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is RTIFWUFFVFEQBA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16Br2N2O/c1-9-11-12(14(17)16(2,3)15(18)13(11)21)20(19-9)10-7-5-4-6-8-10/h4-8,14-15H,1-3H3/t14-,15-/m0/s1.
What are the key properties of (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
(5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 412.13 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5,7-dibromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 1276184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).