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

C13H13Cl2IN2O — CID 103216893

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol
SMILESCc1nn(C)c(CC(O)c2ccc(I)c(Cl)c2)c1Cl
InChIInChI=1S/C13H13Cl2IN2O/c1-7-13(15)11(18(2)17-7)6-12(19)8-3-4-10(16)9(14)5-8/h3-5,12,19H,6H2,1-2H3
InChIKeyIZLJUWJKGMRYLM-UHFFFAOYSA-N
MW411.07 g/mol
LogP3.92
Rot. Bonds3

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

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol (PubChem CID 103216893) has the molecular formula C13H13Cl2IN2O and a molecular weight of 411.07 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol
PubChem CID103216893
Molecular FormulaC13H13Cl2IN2O
Molecular Weight411.07 g/mol
Exact Mass409.94
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol
SMILESCc1nn(C)c(CC(O)c2ccc(I)c(Cl)c2)c1Cl
InChIInChI=1S/C13H13Cl2IN2O/c1-7-13(15)11(18(2)17-7)6-12(19)8-3-4-10(16)9(14)5-8/h3-5,12,19H,6H2,1-2H3
InChIKeyIZLJUWJKGMRYLM-UHFFFAOYSA-N
XLogP3.92
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.07
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(dimethylamino)phenyl]ethanol
CID 105106467
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol
CID 103216924
1-(3-chloro-4-iodophenyl)-2-(2-methyltetrazol-5-yl)ethanol
CID 107065787
1-(3-chloro-4-iodophenyl)-2-(1-propylimidazol-2-yl)ethanol
CID 103216978
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chloro-2-fluorophenyl)ethanol
CID 114852945
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-methylphenyl)ethyl]hydrazine
CID 105315986
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(6-methoxypyridazin-3-yl)ethanol
CID 103373472
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105106613
1-(3-chloro-4-iodophenyl)-2-(4-chlorophenyl)ethanol
CID 103216621
1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 103217155
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-1-phenylpropan-1-ol
CID 104846129
1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 103216914

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol (CID 103216893) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol is Cc1nn(C)c(CC(O)c2ccc(I)c(Cl)c2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol?
The InChIKey is IZLJUWJKGMRYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2IN2O/c1-7-13(15)11(18(2)17-7)6-12(19)8-3-4-10(16)9(14)5-8/h3-5,12,19H,6H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol has a molecular weight of 411.07 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanol is sourced from PubChem (CID 103216893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).