4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one

C13H15IN2O — CID 134105729

IUPAC4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one
SMILESCCCc1c(I)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H15IN2O/c1-3-7-11-12(14)13(17)16(15(11)2)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyVGQVTLKYRHGVIN-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.73
Rot. Bonds3

About 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one

4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one (PubChem CID 134105729) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one.

Molecular Properties

Compound Name4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one
PubChem CID134105729
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one
SMILESCCCc1c(I)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H15IN2O/c1-3-7-11-12(14)13(17)16(15(11)2)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyVGQVTLKYRHGVIN-UHFFFAOYSA-N
XLogP2.73
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one
CID 118332555
4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
CID 69003640
4-amino-5-(2-hydroxypropyl)-1-methyl-2-phenylpyrazol-3-one
CID 118337592
4-iodo-1-methyl-2-phenylpyrazol-3-one
CID 134097114
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
CID 175754430
CID 175754430
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818
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
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
5-amino-4-benzyl-1-methyl-2-phenylpyrazol-3-one
CID 154085346
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one?
The IUPAC name of 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one (CID 134105729) is 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one.
What is the SMILES notation for 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one?
The canonical SMILES for 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one is CCCc1c(I)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one?
The InChIKey is VGQVTLKYRHGVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-3-7-11-12(14)13(17)16(15(11)2)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one?
4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one has a molecular weight of 342.18 g/mol, XLogP of 2.73, 3 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-phenyl-5-propylpyrazol-3-one is sourced from PubChem (CID 134105729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).