7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone

C13H11BrN2O — CID 114640383

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Br)c1C(=O)C1Cc2ccccc21
InChIInChI=1S/C13H11BrN2O/c1-16-12(11(14)7-15-16)13(17)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6H2,1H3
InChIKeyINFFLIYJFJZOSY-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.71
Rot. Bonds2

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone (PubChem CID 114640383) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone
PubChem CID114640383
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Br)c1C(=O)C1Cc2ccccc21
InChIInChI=1S/C13H11BrN2O/c1-16-12(11(14)7-15-16)13(17)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6H2,1H3
InChIKeyINFFLIYJFJZOSY-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone with MolForge

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone
CID 114640839
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone
CID 81468479
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114640827
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-methylindol-3-yl)methanone
CID 66394358
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
CID 115814808
(4-bromo-1-methylpyrazol-5-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 114670272
(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105130147
(4-aminophenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66395209

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone (CID 114640383) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone is Cn1ncc(Br)c1C(=O)C1Cc2ccccc21.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone?
The InChIKey is INFFLIYJFJZOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-16-12(11(14)7-15-16)13(17)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone has a molecular weight of 291.15 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 114640383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).