[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol

C12H13IN2O2 — CID 43479792

IUPAC[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(Oc2ccccc2I)c1CO
InChIInChI=1S/C12H13IN2O2/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-6,16H,7H2,1-2H3
InChIKeyBPSGBLZXYALQDR-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.62
Rot. Bonds3

About [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol

[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 43479792) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID43479792
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Name[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(Oc2ccccc2I)c1CO
InChIInChI=1S/C12H13IN2O2/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-6,16H,7H2,1-2H3
InChIKeyBPSGBLZXYALQDR-UHFFFAOYSA-N
XLogP2.62
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol (CID 43479792) is [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol is Cc1nn(C)c(Oc2ccccc2I)c1CO.
What is the InChIKey of [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is BPSGBLZXYALQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-6,16H,7H2,1-2H3.
What are the key properties of [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 344.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 43479792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).