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

C14H15BrN4O — CID 162660183

IUPAC7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C14H15BrN4O/c1-8-11-9(20)6-14(2,3)13(15)12(11)19(18-8)10-4-5-16-7-17-10/h4-5,7,13H,6H2,1-3H3
InChIKeyYVYVDXXWQANVCI-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.02
Rot. Bonds1

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

7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one (PubChem CID 162660183) 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-4-yl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one
PubChem CID162660183
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C14H15BrN4O/c1-8-11-9(20)6-14(2,3)13(15)12(11)19(18-8)10-4-5-16-7-17-10/h4-5,7,13H,6H2,1-3H3
InChIKeyYVYVDXXWQANVCI-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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Related Compounds

7-Bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
CID 4073986
5-bromo-3-methyl-1-pyridin-2-yl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4917903
7-Bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 44825761
1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 4891357
6,6-dimethyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1859050
7-Bromo-3,6,6-trimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one
CID 44825758
7-Bromo-3,6,6-trimethyl-1-(5-methyl-2-pyridinyl)-5,7-dihydroindazol-4-one
CID 44825760
7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 162642967
N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide
CID 162643658
1-(5-Amino-2-pyridinyl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 162647881
7-Bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one
CID 162652072
7-Bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole
CID 162672413

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one (CID 162660183) is 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one?
The InChIKey is YVYVDXXWQANVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-8-11-9(20)6-14(2,3)13(15)12(11)19(18-8)10-4-5-16-7-17-10/h4-5,7,13H,6H2,1-3H3.
What are the key properties of 7-bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one?
7-bromo-3,6,6-trimethyl-1-pyrimidin-4-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-4-yl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 162660183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).