4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one

C11H11IN2O — CID 8522

IUPAC4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(I)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyZZOBLCHCPLOXCE-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.09
Rot. Bonds1

About 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one

4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 8522) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID8522
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC Name4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(I)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyZZOBLCHCPLOXCE-UHFFFAOYSA-N
XLogP2.09
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aminopyrine
CID 6009
Antipyrine
CID 2206
Propyphenazone
CID 3778
Methylaminoantipyrine
CID 10618
4-Aminoantipyrine
CID 2151
Ramifenazone
CID 5037
4-Acetylaminoantipyrine
CID 65743
4-(Formylamino)antipyrine
CID 72666
4-Hydroxyantipyrine
CID 98889
N-Methylacetanilide
CID 11364
1-Acetyl-1,5,5-trimethyl-2-phenylsemioxamazide
CID 68214
1H-Pyrazol-5-ol, 3-methyl-1-phenyl-
CID 70335

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one (CID 8522) is 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(I)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZZOBLCHCPLOXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one?
4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 314.13 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 8522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).