methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate

C8H8F3IN2O2 — CID 11717222

IUPACmethyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1c(I)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H8F3IN2O2/c1-14-4(3-5(15)16-2)6(12)7(13-14)8(9,10)11/h3H2,1-2H3
InChIKeyDXJXUCZUMUMJOX-UHFFFAOYSA-N
MW348.06 g/mol
LogP1.76
Rot. Bonds2

About methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate

methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate (PubChem CID 11717222) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
PubChem CID11717222
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Namemethyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1c(I)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H8F3IN2O2/c1-14-4(3-5(15)16-2)6(12)7(13-14)8(9,10)11/h3H2,1-2H3
InChIKeyDXJXUCZUMUMJOX-UHFFFAOYSA-N
XLogP1.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 51.76
H-Bond Donors ≤ 50
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 methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate (CID 11717222) is methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate is COC(=O)Cc1c(I)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
The InChIKey is DXJXUCZUMUMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c1-14-4(3-5(15)16-2)6(12)7(13-14)8(9,10)11/h3H2,1-2H3.
What are the key properties of methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate has a molecular weight of 348.06 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 11717222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).