1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol

C14H17IN2O — CID 105101039

IUPAC1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol
SMILESCCc1cc(C(O)Cc2ccc(I)cc2)n(C)n1
InChIInChI=1S/C14H17IN2O/c1-3-12-9-13(17(2)16-12)14(18)8-10-4-6-11(15)7-5-10/h4-7,9,14,18H,3,8H2,1-2H3
InChIKeyWAHWPPSKJFMKLY-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.86
Rot. Bonds4

About 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol

1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol (PubChem CID 105101039) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol
PubChem CID105101039
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol
SMILESCCc1cc(C(O)Cc2ccc(I)cc2)n(C)n1
InChIInChI=1S/C14H17IN2O/c1-3-12-9-13(17(2)16-12)14(18)8-10-4-6-11(15)7-5-10/h4-7,9,14,18H,3,8H2,1-2H3
InChIKeyWAHWPPSKJFMKLY-UHFFFAOYSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.86
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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol (CID 105101039) is 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol is CCc1cc(C(O)Cc2ccc(I)cc2)n(C)n1.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol?
The InChIKey is WAHWPPSKJFMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-3-12-9-13(17(2)16-12)14(18)8-10-4-6-11(15)7-5-10/h4-7,9,14,18H,3,8H2,1-2H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol?
1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol has a molecular weight of 356.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-iodophenyl)ethanol is sourced from PubChem (CID 105101039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).