4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole

C11H8F3IN2O — CID 171577469

IUPAC4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole
SMILES[2H]C([2H])([2H])n1ncc(I)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3IN2O/c1-17-10(9(15)6-16-17)7-2-4-8(5-3-7)18-11(12,13)14/h2-6H,1H3/i1D3
InChIKeyNOPRVHJKXJTVAB-FIBGUPNXSA-N
MW371.11 g/mol
LogP3.59
Rot. Bonds3

About 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole

4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 171577469) has the molecular formula C11H8F3IN2O and a molecular weight of 371.11 g/mol. Its IUPAC name is 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole
PubChem CID171577469
Molecular FormulaC11H8F3IN2O
Molecular Weight371.11 g/mol
Exact Mass370.98
IUPAC Name4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole
SMILES[2H]C([2H])([2H])n1ncc(I)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3IN2O/c1-17-10(9(15)6-16-17)7-2-4-8(5-3-7)18-11(12,13)14/h2-6H,1H3/i1D3
InChIKeyNOPRVHJKXJTVAB-FIBGUPNXSA-N
XLogP3.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 53.59
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

2-fluoro-3-iodo-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 133089043
1-iodo-2-[4-(trifluoromethoxy)phenyl]imidazole
CID 174608293
1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazole
CID 134354899
5-iodo-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66297036
3-iodo-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 102943740
2,6-bis[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine
CID 134618302
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide
CID 134543762
2-[4-(trifluoromethoxy)phenyl]pyrazine
CID 91219772
1,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-sulfonamide
CID 22203300
3-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 154613023
4-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 3676782

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole (CID 171577469) is 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole is [2H]C([2H])([2H])n1ncc(I)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is NOPRVHJKXJTVAB-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H8F3IN2O/c1-17-10(9(15)6-16-17)7-2-4-8(5-3-7)18-11(12,13)14/h2-6H,1H3/i1D3.
What are the key properties of 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole?
4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 371.11 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(trideuteriomethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 171577469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).