[3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate

C6H5F2IN2O4 — CID 122698886

IUPAC[3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(OC(F)F)c(I)c1OC(=O)O
InChIInChI=1S/C6H5F2IN2O4/c1-11-4(15-6(12)13)2(9)3(10-11)14-5(7)8/h5H,1H3,(H,12,13)
InChIKeyDZZKODBOVCSGGC-UHFFFAOYSA-N
MW334.02 g/mol
LogP1.68
Rot. Bonds3

About [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate

[3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate (PubChem CID 122698886) has the molecular formula C6H5F2IN2O4 and a molecular weight of 334.02 g/mol. Its IUPAC name is [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate
PubChem CID122698886
Molecular FormulaC6H5F2IN2O4
Molecular Weight334.02 g/mol
Exact Mass333.93
IUPAC Name[3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(OC(F)F)c(I)c1OC(=O)O
InChIInChI=1S/C6H5F2IN2O4/c1-11-4(15-6(12)13)2(9)3(10-11)14-5(7)8/h5H,1H3,(H,12,13)
InChIKeyDZZKODBOVCSGGC-UHFFFAOYSA-N
XLogP1.68
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.02
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate (CID 122698886) is [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate is Cn1nc(OC(F)F)c(I)c1OC(=O)O.
What is the InChIKey of [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate?
The InChIKey is DZZKODBOVCSGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2IN2O4/c1-11-4(15-6(12)13)2(9)3(10-11)14-5(7)8/h5H,1H3,(H,12,13).
What are the key properties of [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate?
[3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate has a molecular weight of 334.02 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-4-iodo-1-methylpyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 122698886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).