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

C14H15BrN4O — CID 44825758

IUPAC7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C14H15BrN4O/c1-8-10-9(20)7-14(2,3)12(15)11(10)19(18-8)13-16-5-4-6-17-13/h4-6,12H,7H2,1-3H3
InChIKeyIWPCBZOMIPTGSG-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.02
Rot. Bonds1

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

7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one (PubChem CID 44825758) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one
PubChem CID44825758
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C14H15BrN4O/c1-8-10-9(20)7-14(2,3)12(15)11(10)19(18-8)13-16-5-4-6-17-13/h4-6,12H,7H2,1-3H3
InChIKeyIWPCBZOMIPTGSG-UHFFFAOYSA-N
XLogP3.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one (CID 44825758) is 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one is Cc1nn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one?
The InChIKey is IWPCBZOMIPTGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-8-10-9(20)7-14(2,3)12(15)11(10)19(18-8)13-16-5-4-6-17-13/h4-6,12H,7H2,1-3H3.
What are the key properties of 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one?
7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one has a molecular weight of 335.21 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 44825758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).