4-iodo-1-methyl-2-phenylpyrazol-3-one

C10H9IN2O — CID 134097114

IUPAC4-iodo-1-methyl-2-phenylpyrazol-3-one
SMILESCn1cc(I)c(=O)n1-c1ccccc1
InChIInChI=1S/C10H9IN2O/c1-12-7-9(11)10(14)13(12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJDSCAXKZKFHEHF-UHFFFAOYSA-N
MW300.10 g/mol
LogP1.78
Rot. Bonds1

About 4-iodo-1-methyl-2-phenylpyrazol-3-one

4-iodo-1-methyl-2-phenylpyrazol-3-one (PubChem CID 134097114) has the molecular formula C10H9IN2O and a molecular weight of 300.10 g/mol. Its IUPAC name is 4-iodo-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-iodo-1-methyl-2-phenylpyrazol-3-one
PubChem CID134097114
Molecular FormulaC10H9IN2O
Molecular Weight300.10 g/mol
Exact Mass299.98
IUPAC Name4-iodo-1-methyl-2-phenylpyrazol-3-one
SMILESCn1cc(I)c(=O)n1-c1ccccc1
InChIInChI=1S/C10H9IN2O/c1-12-7-9(11)10(14)13(12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJDSCAXKZKFHEHF-UHFFFAOYSA-N
XLogP1.78
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 51.78
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

2-(4-fluorophenyl)-1-methyl-4-phenylpyrazol-3-one
CID 134105852
5-methyl-1,2-diphenylpyrazol-3-one
CID 802103
(2E)-2-hydroxyimino-N-(1-methyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 57396794
2,5-dimethyl-1-phenylpyrazol-3-one
CID 555724
4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 134105729
1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one
CID 121006163
CID 175754430
CID 175754430
1,2,5-triphenylpyrazol-3-one
CID 150178882
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one
CID 159198230
5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one
CID 68679673
3,4-diphenyl-1,3,4-oxadiazolidine-2,5-dione
CID 154131571

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-iodo-1-methyl-2-phenylpyrazol-3-one (CID 134097114) is 4-iodo-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-iodo-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-iodo-1-methyl-2-phenylpyrazol-3-one is Cn1cc(I)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-iodo-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is JDSCAXKZKFHEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O/c1-12-7-9(11)10(14)13(12)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 4-iodo-1-methyl-2-phenylpyrazol-3-one?
4-iodo-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 300.10 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 134097114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).