(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol

C12H13IN2O — CID 124638248

IUPAC(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc([C@@](C)(O)c2ccc(I)cc2)n1
InChIInChI=1S/C12H13IN2O/c1-12(16,11-7-8-15(2)14-11)9-3-5-10(13)6-4-9/h3-8,16H,1-2H3/t12-/m0/s1
InChIKeyWJYARBUSYZFOHV-LBPRGKRZSA-N
MW328.15 g/mol
LogP2.28
Rot. Bonds2

About (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol

(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol (PubChem CID 124638248) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol
PubChem CID124638248
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Name(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc([C@@](C)(O)c2ccc(I)cc2)n1
InChIInChI=1S/C12H13IN2O/c1-12(16,11-7-8-15(2)14-11)9-3-5-10(13)6-4-9/h3-8,16H,1-2H3/t12-/m0/s1
InChIKeyWJYARBUSYZFOHV-LBPRGKRZSA-N
XLogP2.28
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.28
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 (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol (CID 124638248) is (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol is Cn1ccc([C@@](C)(O)c2ccc(I)cc2)n1.
What is the InChIKey of (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is WJYARBUSYZFOHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-12(16,11-7-8-15(2)14-11)9-3-5-10(13)6-4-9/h3-8,16H,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol?
(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol has a molecular weight of 328.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 124638248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).