7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one

C15H16BrN3O — CID 4073986

IUPAC7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H16BrN3O/c1-9-12-10(20)8-15(2,3)14(16)13(12)19(18-9)11-6-4-5-7-17-11/h4-7,14H,8H2,1-3H3
InChIKeyNSKDXALGDBAGSA-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.62
Rot. Bonds1

About 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one

7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one (PubChem CID 4073986) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
PubChem CID4073986
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H16BrN3O/c1-9-12-10(20)8-15(2,3)14(16)13(12)19(18-9)11-6-4-5-7-17-11/h4-7,14H,8H2,1-3H3
InChIKeyNSKDXALGDBAGSA-UHFFFAOYSA-N
XLogP3.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.62
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-pyridin-2-yl-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one (CID 4073986) is 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one?
The InChIKey is NSKDXALGDBAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9-12-10(20)8-15(2,3)14(16)13(12)19(18-9)11-6-4-5-7-17-11/h4-7,14H,8H2,1-3H3.
What are the key properties of 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one?
7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one has a molecular weight of 334.22 g/mol, XLogP of 3.62, 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-pyridin-2-yl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 4073986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).