4-iodo-1-methyl-3-phenylmethoxypyrazole

C11H11IN2O — CID 70813033

IUPAC4-iodo-1-methyl-3-phenylmethoxypyrazole
SMILESCn1cc(I)c(OCc2ccccc2)n1
InChIInChI=1S/C11H11IN2O/c1-14-7-10(12)11(13-14)15-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyOZOSLZVRESKQSW-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.60
Rot. Bonds3

About 4-iodo-1-methyl-3-phenylmethoxypyrazole

4-iodo-1-methyl-3-phenylmethoxypyrazole (PubChem CID 70813033) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-iodo-1-methyl-3-phenylmethoxypyrazole.

Molecular Properties

Compound Name4-iodo-1-methyl-3-phenylmethoxypyrazole
PubChem CID70813033
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC Name4-iodo-1-methyl-3-phenylmethoxypyrazole
SMILESCn1cc(I)c(OCc2ccccc2)n1
InChIInChI=1S/C11H11IN2O/c1-14-7-10(12)11(13-14)15-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyOZOSLZVRESKQSW-UHFFFAOYSA-N
XLogP2.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 4-iodo-1-methyl-3-phenylmethoxypyrazole?
The IUPAC name of 4-iodo-1-methyl-3-phenylmethoxypyrazole (CID 70813033) is 4-iodo-1-methyl-3-phenylmethoxypyrazole.
What is the SMILES notation for 4-iodo-1-methyl-3-phenylmethoxypyrazole?
The canonical SMILES for 4-iodo-1-methyl-3-phenylmethoxypyrazole is Cn1cc(I)c(OCc2ccccc2)n1.
What is the InChIKey of 4-iodo-1-methyl-3-phenylmethoxypyrazole?
The InChIKey is OZOSLZVRESKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c1-14-7-10(12)11(13-14)15-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 4-iodo-1-methyl-3-phenylmethoxypyrazole?
4-iodo-1-methyl-3-phenylmethoxypyrazole has a molecular weight of 314.13 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-3-phenylmethoxypyrazole is sourced from PubChem (CID 70813033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).