4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one

C12H11IN2O2 — CID 66986136

IUPAC4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCC(=O)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C12H11IN2O2/c1-7-11(8(2)16)12(17)15(14-7)10-5-3-9(13)4-6-10/h3-6,14H,1-2H3
InChIKeyBXXLXVZVQXGQKW-UHFFFAOYSA-N
MW342.14 g/mol
LogP2.28
Rot. Bonds2

About 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one

4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 66986136) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID66986136
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCC(=O)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C12H11IN2O2/c1-7-11(8(2)16)12(17)15(14-7)10-5-3-9(13)4-6-10/h3-6,14H,1-2H3
InChIKeyBXXLXVZVQXGQKW-UHFFFAOYSA-N
XLogP2.28
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one (CID 66986136) is 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one is CC(=O)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O.
What is the InChIKey of 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is BXXLXVZVQXGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-7-11(8(2)16)12(17)15(14-7)10-5-3-9(13)4-6-10/h3-6,14H,1-2H3.
What are the key properties of 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one?
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 342.14 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66986136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).