7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one

C17H17BrFN5O — CID 168911108

IUPAC7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one
SMILESO=c1c2nn(Cc3ccccc3F)c(Br)c2nnn1C1CCCCC1
InChIInChI=1S/C17H17BrFN5O/c18-16-14-15(21-23(16)10-11-6-4-5-9-13(11)19)17(25)24(22-20-14)12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10H2
InChIKeyXIHJDUNYSSXARV-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.44
Rot. Bonds3

About 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one

7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one (PubChem CID 168911108) has the molecular formula C17H17BrFN5O and a molecular weight of 406.26 g/mol. Its IUPAC name is 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one.

Molecular Properties

Compound Name7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one
PubChem CID168911108
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one
SMILESO=c1c2nn(Cc3ccccc3F)c(Br)c2nnn1C1CCCCC1
InChIInChI=1S/C17H17BrFN5O/c18-16-14-15(21-23(16)10-11-6-4-5-9-13(11)19)17(25)24(22-20-14)12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10H2
InChIKeyXIHJDUNYSSXARV-UHFFFAOYSA-N
XLogP3.44
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-6-[(2-fluorophenyl)methyl]-3-(oxetan-3-yl)pyrazolo[4,3-d]triazin-4-one
CID 168911284
5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
(5R)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 66807176
3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one
CID 168911335
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride
CID 168911128
5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 1447154
3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869492
2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241894
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 168911179
1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one?
The IUPAC name of 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one (CID 168911108) is 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one.
What is the SMILES notation for 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one?
The canonical SMILES for 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one is O=c1c2nn(Cc3ccccc3F)c(Br)c2nnn1C1CCCCC1.
What is the InChIKey of 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one?
The InChIKey is XIHJDUNYSSXARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O/c18-16-14-15(21-23(16)10-11-6-4-5-9-13(11)19)17(25)24(22-20-14)12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10H2.
What are the key properties of 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one?
7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one has a molecular weight of 406.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-cyclohexyl-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one is sourced from PubChem (CID 168911108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).