1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol

C12H13IN2O — CID 115828653

IUPAC1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)c2cccc(I)c2)n1
InChIInChI=1S/C12H13IN2O/c1-15-6-5-11(14-15)8-12(16)9-3-2-4-10(13)7-9/h2-7,12,16H,8H2,1H3
InChIKeyZQKWIXZMVGJEBQ-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.30
Rot. Bonds3

About 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol

1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol (PubChem CID 115828653) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol
PubChem CID115828653
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Name1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)c2cccc(I)c2)n1
InChIInChI=1S/C12H13IN2O/c1-15-6-5-11(14-15)8-12(16)9-3-2-4-10(13)7-9/h2-7,12,16H,8H2,1H3
InChIKeyZQKWIXZMVGJEBQ-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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Related Compounds

1-(3-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82868986
2-(1-methylpyrazol-3-yl)-1-(3-propan-2-yloxyphenyl)ethanol
CID 82869084
1-(3-bromo-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828801
1-(5-bromo-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82870137
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869812
1-(3-iodophenyl)-2-(4-methylphenyl)ethanol
CID 63017729
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(3-iodophenyl)ethanol
CID 115828163
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 82868688
1-(3-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64772954
1-(3-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869875
[2-(1-methylpyrazol-3-yl)-1-phenylethyl]hydrazine
CID 105199243
2-(1-methylpyrazol-3-yl)-1-(thiadiazol-5-yl)ethanol
CID 105121099

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol (CID 115828653) is 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol is Cn1ccc(CC(O)c2cccc(I)c2)n1.
What is the InChIKey of 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is ZQKWIXZMVGJEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-15-6-5-11(14-15)8-12(16)9-3-2-4-10(13)7-9/h2-7,12,16H,8H2,1H3.
What are the key properties of 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol?
1-(3-iodophenyl)-2-(1-methylpyrazol-3-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 1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 115828653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).