methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate

C7H7F2IN2O3 — CID 58542540

IUPACmethyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(OC(F)F)nn1C
InChIInChI=1S/C7H7F2IN2O3/c1-12-4(6(13)14-2)3(10)5(11-12)15-7(8)9/h7H,1-2H3
InChIKeyOQXGTPPKAHHMNG-UHFFFAOYSA-N
MW332.04 g/mol
LogP1.41
Rot. Bonds3

About methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate

methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate (PubChem CID 58542540) has the molecular formula C7H7F2IN2O3 and a molecular weight of 332.04 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate
PubChem CID58542540
Molecular FormulaC7H7F2IN2O3
Molecular Weight332.04 g/mol
Exact Mass331.95
IUPAC Namemethyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(OC(F)F)nn1C
InChIInChI=1S/C7H7F2IN2O3/c1-12-4(6(13)14-2)3(10)5(11-12)15-7(8)9/h7H,1-2H3
InChIKeyOQXGTPPKAHHMNG-UHFFFAOYSA-N
XLogP1.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate (CID 58542540) is methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate is COC(=O)c1c(I)c(OC(F)F)nn1C.
What is the InChIKey of methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate?
The InChIKey is OQXGTPPKAHHMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2IN2O3/c1-12-4(6(13)14-2)3(10)5(11-12)15-7(8)9/h7H,1-2H3.
What are the key properties of methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate?
methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate has a molecular weight of 332.04 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 58542540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).