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

C10H9BrN2O — CID 687960

IUPAC2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one
SMILESCc1cn(-c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C10H9BrN2O/c1-7-6-13(12-10(7)14)9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,14)
InChIKeyMASVYRJFLZAGNC-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.24
Rot. Bonds1

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

2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one (PubChem CID 687960) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one
PubChem CID687960
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one
SMILESCc1cn(-c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C10H9BrN2O/c1-7-6-13(12-10(7)14)9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,14)
InChIKeyMASVYRJFLZAGNC-UHFFFAOYSA-N
XLogP2.24
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one (CID 687960) is 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one is Cc1cn(-c2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one?
The InChIKey is MASVYRJFLZAGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-7-6-13(12-10(7)14)9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,14).
What are the key properties of 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one?
2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one has a molecular weight of 253.10 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 687960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).