2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

C13H13BrN2O — CID 104508621

IUPAC2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCc1cc(Br)ccc1-n1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C13H13BrN2O/c1-8-7-9(14)5-6-12(8)16-13(17)10-3-2-4-11(10)15-16/h5-7,15H,2-4H2,1H3
InChIKeyJYTIPEAIXIHRGQ-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.73
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 104508621) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID104508621
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCc1cc(Br)ccc1-n1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C13H13BrN2O/c1-8-7-9(14)5-6-12(8)16-13(17)10-3-2-4-11(10)15-16/h5-7,15H,2-4H2,1H3
InChIKeyJYTIPEAIXIHRGQ-UHFFFAOYSA-N
XLogP2.73
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 104508621) is 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is Cc1cc(Br)ccc1-n1[nH]c2c(c1=O)CCC2.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is JYTIPEAIXIHRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-7-9(14)5-6-12(8)16-13(17)10-3-2-4-11(10)15-16/h5-7,15H,2-4H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 293.16 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 104508621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).