1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone

C6H4F3IN2O — CID 137364105

IUPAC1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(F)(F)F)cc1I
InChIInChI=1S/C6H4F3IN2O/c1-3(13)5-4(10)2-12(11-5)6(7,8)9/h2H,1H3
InChIKeyVMATVBJFSSWRCB-UHFFFAOYSA-N
MW304.01 g/mol
LogP2.17
Rot. Bonds1

About 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone

1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone (PubChem CID 137364105) has the molecular formula C6H4F3IN2O and a molecular weight of 304.01 g/mol. Its IUPAC name is 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone
PubChem CID137364105
Molecular FormulaC6H4F3IN2O
Molecular Weight304.01 g/mol
Exact Mass303.93
IUPAC Name1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(F)(F)F)cc1I
InChIInChI=1S/C6H4F3IN2O/c1-3(13)5-4(10)2-12(11-5)6(7,8)9/h2H,1H3
InChIKeyVMATVBJFSSWRCB-UHFFFAOYSA-N
XLogP2.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.01
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methyl-1H-pyrazol-3-yl)ethan-1-one
CID 15710468
1-(1-Methyl-1H-pyrazol-5-yl)ethan-1-one
CID 7017416
1-(1-methyl-1H-pyrazol-3-yl)propan-1-one
CID 10701890
1-(4-bromo-1-ethyl-1H-pyrazol-3-yl)ethanone
CID 7017424
1-(4-bromo-1-methyl-1H-pyrazol-5-yl)ethanone
CID 7017423
1-(1,4-dimethyl-1H-pyrazol-5-yl)ethan-1-one
CID 82418479
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-one
CID 66467690
1-(4-Chloro-1-(2,2-difluoroethyl)-1H-pyrazol-3-yl)ethanone
CID 71008659
1-[2-(2,2-Difluoroethyl)pyrazol-3-yl]ethanone
CID 84654841
2-Iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 90202156
1-[1-(Difluoromethyl)-1H-pyrazol-5-yl]ethanone
CID 118674233
1-[1-(3,3,3-Trifluoropropyl)pyrazol-3-yl]ethanone
CID 118674851

Frequently Asked Questions

What is the IUPAC name of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone (CID 137364105) is 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(C(F)(F)F)cc1I.
What is the InChIKey of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone?
The InChIKey is VMATVBJFSSWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3IN2O/c1-3(13)5-4(10)2-12(11-5)6(7,8)9/h2H,1H3.
What are the key properties of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone?
1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone has a molecular weight of 304.01 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 137364105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).