2-(4-bromophenyl)-1H-pyrazol-5-one

C9H7BrN2O — CID 12056845

IUPAC2-(4-bromophenyl)-1H-pyrazol-5-one
SMILESO=c1ccn(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C9H7BrN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
InChIKeyAIQKPBULDITRRA-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.93
Rot. Bonds1

About 2-(4-bromophenyl)-1H-pyrazol-5-one

2-(4-bromophenyl)-1H-pyrazol-5-one (PubChem CID 12056845) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-1H-pyrazol-5-one
PubChem CID12056845
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name2-(4-bromophenyl)-1H-pyrazol-5-one
SMILESO=c1ccn(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C9H7BrN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
InChIKeyAIQKPBULDITRRA-UHFFFAOYSA-N
XLogP1.93
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1H-pyrazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-1H-pyrazol-5-one (CID 12056845) is 2-(4-bromophenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-1H-pyrazol-5-one is O=c1ccn(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-(4-bromophenyl)-1H-pyrazol-5-one?
The InChIKey is AIQKPBULDITRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13).
What are the key properties of 2-(4-bromophenyl)-1H-pyrazol-5-one?
2-(4-bromophenyl)-1H-pyrazol-5-one has a molecular weight of 239.07 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 12056845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).