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

C15H17BrN4O — CID 162647881

IUPAC1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(N)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H17BrN4O/c1-8-12-10(21)6-15(2,3)14(16)13(12)20(19-8)11-5-4-9(17)7-18-11/h4-5,7,14H,6,17H2,1-3H3
InChIKeyZADOITXEYVDAGJ-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.21
Rot. Bonds1

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

1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 162647881) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID162647881
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(N)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H17BrN4O/c1-8-12-10(21)6-15(2,3)14(16)13(12)20(19-8)11-5-4-9(17)7-18-11/h4-5,7,14H,6,17H2,1-3H3
InChIKeyZADOITXEYVDAGJ-UHFFFAOYSA-N
XLogP3.21
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 162647881) is 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc(N)cn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is ZADOITXEYVDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-8-12-10(21)6-15(2,3)14(16)13(12)20(19-8)11-5-4-9(17)7-18-11/h4-5,7,14H,6,17H2,1-3H3.
What are the key properties of 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 349.23 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 162647881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).