2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one

C11H11BrN2O — CID 66023133

IUPAC2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C11H11BrN2O/c1-2-9-7-11(15)14(13-9)10-5-3-4-8(12)6-10/h3-7,13H,2H2,1H3
InChIKeyVGTDTKHFSICCAT-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.49
Rot. Bonds2

About 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one

2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one (PubChem CID 66023133) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one
PubChem CID66023133
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C11H11BrN2O/c1-2-9-7-11(15)14(13-9)10-5-3-4-8(12)6-10/h3-7,13H,2H2,1H3
InChIKeyVGTDTKHFSICCAT-UHFFFAOYSA-N
XLogP2.49
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one (CID 66023133) is 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one is CCc1cc(=O)n(-c2cccc(Br)c2)[nH]1.
What is the InChIKey of 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one?
The InChIKey is VGTDTKHFSICCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-2-9-7-11(15)14(13-9)10-5-3-4-8(12)6-10/h3-7,13H,2H2,1H3.
What are the key properties of 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one?
2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one has a molecular weight of 267.13 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 66023133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).