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

C7H6F3IN2O — CID 90202156

IUPAC2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCn1cc(C(=O)CI)c(C(F)(F)F)n1
InChIInChI=1S/C7H6F3IN2O/c1-13-3-4(5(14)2-11)6(12-13)7(8,9)10/h3H,2H2,1H3
InChIKeyNFAPYFKEWCBHIP-UHFFFAOYSA-N
MW318.04 g/mol
LogP2.06
Rot. Bonds2

About 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone

2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 90202156) has the molecular formula C7H6F3IN2O and a molecular weight of 318.04 g/mol. Its IUPAC name is 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID90202156
Molecular FormulaC7H6F3IN2O
Molecular Weight318.04 g/mol
Exact Mass317.95
IUPAC Name2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCn1cc(C(=O)CI)c(C(F)(F)F)n1
InChIInChI=1S/C7H6F3IN2O/c1-13-3-4(5(14)2-11)6(12-13)7(8,9)10/h3H,2H2,1H3
InChIKeyNFAPYFKEWCBHIP-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 90202156) is 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is Cn1cc(C(=O)CI)c(C(F)(F)F)n1.
What is the InChIKey of 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is NFAPYFKEWCBHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O/c1-13-3-4(5(14)2-11)6(12-13)7(8,9)10/h3H,2H2,1H3.
What are the key properties of 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 318.04 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 90202156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).