2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol

C12H13IN2O — CID 65478279

IUPAC2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)Cc2ccc(I)cc2)cn1
InChIInChI=1S/C12H13IN2O/c1-15-8-10(7-14-15)12(16)6-9-2-4-11(13)5-3-9/h2-5,7-8,12,16H,6H2,1H3
InChIKeyCNEMSXDKQDCTFV-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.30
Rot. Bonds3

About 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol

2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol (PubChem CID 65478279) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol
PubChem CID65478279
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Name2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)Cc2ccc(I)cc2)cn1
InChIInChI=1S/C12H13IN2O/c1-15-8-10(7-14-15)12(16)6-9-2-4-11(13)5-3-9/h2-5,7-8,12,16H,6H2,1H3
InChIKeyCNEMSXDKQDCTFV-UHFFFAOYSA-N
XLogP2.30
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol (CID 65478279) is 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol is Cn1cc(C(O)Cc2ccc(I)cc2)cn1.
What is the InChIKey of 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is CNEMSXDKQDCTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-15-8-10(7-14-15)12(16)6-9-2-4-11(13)5-3-9/h2-5,7-8,12,16H,6H2,1H3.
What are the key properties of 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol?
2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 328.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-1-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 65478279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).