5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one

C10H9BrN2O — CID 53438982

IUPAC5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one
SMILESCN1N=C(c2ccc(Br)cc2)CC1=O
InChIInChI=1S/C10H9BrN2O/c1-13-10(14)6-9(12-13)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyBUYWLCHXCIPFJV-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.02
Rot. Bonds1

About 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one

5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one (PubChem CID 53438982) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one
PubChem CID53438982
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one
SMILESCN1N=C(c2ccc(Br)cc2)CC1=O
InChIInChI=1S/C10H9BrN2O/c1-13-10(14)6-9(12-13)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyBUYWLCHXCIPFJV-UHFFFAOYSA-N
XLogP2.02
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one (CID 53438982) is 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one is CN1N=C(c2ccc(Br)cc2)CC1=O.
What is the InChIKey of 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one?
The InChIKey is BUYWLCHXCIPFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-13-10(14)6-9(12-13)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one?
5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one has a molecular weight of 253.10 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 53438982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).