4-iodo-5-(methoxymethyl)-1-methylpyrazole

C6H9IN2O — CID 122170948

IUPAC4-iodo-5-(methoxymethyl)-1-methylpyrazole
SMILESCOCc1c(I)cnn1C
InChIInChI=1S/C6H9IN2O/c1-9-6(4-10-2)5(7)3-8-9/h3H,4H2,1-2H3
InChIKeyMPJJWZDFKQWXFJ-UHFFFAOYSA-N
MW252.05 g/mol
LogP1.17
Rot. Bonds2

About 4-iodo-5-(methoxymethyl)-1-methylpyrazole

4-iodo-5-(methoxymethyl)-1-methylpyrazole (PubChem CID 122170948) has the molecular formula C6H9IN2O and a molecular weight of 252.05 g/mol. Its IUPAC name is 4-iodo-5-(methoxymethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-iodo-5-(methoxymethyl)-1-methylpyrazole
PubChem CID122170948
Molecular FormulaC6H9IN2O
Molecular Weight252.05 g/mol
Exact Mass251.98
IUPAC Name4-iodo-5-(methoxymethyl)-1-methylpyrazole
SMILESCOCc1c(I)cnn1C
InChIInChI=1S/C6H9IN2O/c1-9-6(4-10-2)5(7)3-8-9/h3H,4H2,1-2H3
InChIKeyMPJJWZDFKQWXFJ-UHFFFAOYSA-N
XLogP1.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.17
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-5-(methoxymethyl)-1-methylpyrazole?
The IUPAC name of 4-iodo-5-(methoxymethyl)-1-methylpyrazole (CID 122170948) is 4-iodo-5-(methoxymethyl)-1-methylpyrazole.
What is the SMILES notation for 4-iodo-5-(methoxymethyl)-1-methylpyrazole?
The canonical SMILES for 4-iodo-5-(methoxymethyl)-1-methylpyrazole is COCc1c(I)cnn1C.
What is the InChIKey of 4-iodo-5-(methoxymethyl)-1-methylpyrazole?
The InChIKey is MPJJWZDFKQWXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2O/c1-9-6(4-10-2)5(7)3-8-9/h3H,4H2,1-2H3.
What are the key properties of 4-iodo-5-(methoxymethyl)-1-methylpyrazole?
4-iodo-5-(methoxymethyl)-1-methylpyrazole has a molecular weight of 252.05 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-(methoxymethyl)-1-methylpyrazole is sourced from PubChem (CID 122170948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).