2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone

C13H12ClIN2O — CID 62128836

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone
SMILESCc1nn(CC(=O)c2ccc(I)cc2)c(C)c1Cl
InChIInChI=1S/C13H12ClIN2O/c1-8-13(14)9(2)17(16-8)7-12(18)10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3
InChIKeyFCNBDFGAQXKWQY-UHFFFAOYSA-N
MW374.61 g/mol
LogP3.64
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone (PubChem CID 62128836) has the molecular formula C13H12ClIN2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone
PubChem CID62128836
Molecular FormulaC13H12ClIN2O
Molecular Weight374.61 g/mol
Exact Mass373.97
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone
SMILESCc1nn(CC(=O)c2ccc(I)cc2)c(C)c1Cl
InChIInChI=1S/C13H12ClIN2O/c1-8-13(14)9(2)17(16-8)7-12(18)10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3
InChIKeyFCNBDFGAQXKWQY-UHFFFAOYSA-N
XLogP3.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone (CID 62128836) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone is Cc1nn(CC(=O)c2ccc(I)cc2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone?
The InChIKey is FCNBDFGAQXKWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O/c1-8-13(14)9(2)17(16-8)7-12(18)10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone has a molecular weight of 374.61 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 62128836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).