4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one

C10H9IN2O — CID 43835372

IUPAC4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1I
InChIInChI=1S/C10H9IN2O/c1-7-9(11)10(14)13(12-7)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyAKXIMCHHMJFLOA-UHFFFAOYSA-N
MW300.10 g/mol
LogP2.21
Rot. Bonds1

About 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one

4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 43835372) has the molecular formula C10H9IN2O and a molecular weight of 300.10 g/mol. Its IUPAC name is 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID43835372
Molecular FormulaC10H9IN2O
Molecular Weight300.10 g/mol
Exact Mass299.98
IUPAC Name4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1I
InChIInChI=1S/C10H9IN2O/c1-7-9(11)10(14)13(12-7)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyAKXIMCHHMJFLOA-UHFFFAOYSA-N
XLogP2.21
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 43835372) is 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1I.
What is the InChIKey of 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is AKXIMCHHMJFLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O/c1-7-9(11)10(14)13(12-7)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 300.10 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 43835372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).