3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid

C6H5F2IN2O3 — CID 58542531

IUPAC3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OC(F)F)c(I)c1C(=O)O
InChIInChI=1S/C6H5F2IN2O3/c1-11-3(5(12)13)2(9)4(10-11)14-6(7)8/h6H,1H3,(H,12,13)
InChIKeyLHXCZZXJYNWWTG-UHFFFAOYSA-N
MW318.02 g/mol
LogP1.32
Rot. Bonds3

About 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid

3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid (PubChem CID 58542531) has the molecular formula C6H5F2IN2O3 and a molecular weight of 318.02 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid
PubChem CID58542531
Molecular FormulaC6H5F2IN2O3
Molecular Weight318.02 g/mol
Exact Mass317.93
IUPAC Name3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OC(F)F)c(I)c1C(=O)O
InChIInChI=1S/C6H5F2IN2O3/c1-11-3(5(12)13)2(9)4(10-11)14-6(7)8/h6H,1H3,(H,12,13)
InChIKeyLHXCZZXJYNWWTG-UHFFFAOYSA-N
XLogP1.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.02
LogP ≤ 51.32
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 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid (CID 58542531) is 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid is Cn1nc(OC(F)F)c(I)c1C(=O)O.
What is the InChIKey of 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid?
The InChIKey is LHXCZZXJYNWWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2IN2O3/c1-11-3(5(12)13)2(9)4(10-11)14-6(7)8/h6H,1H3,(H,12,13).
What are the key properties of 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid?
3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid has a molecular weight of 318.02 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-iodo-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58542531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).