4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole

C9H12F3IN2O — CID 122170984

IUPAC4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCCOCc1c(I)cnn1CC(F)(F)F
InChIInChI=1S/C9H12F3IN2O/c1-2-3-16-5-8-7(13)4-14-15(8)6-9(10,11)12/h4H,2-3,5-6H2,1H3
InChIKeyAHFNSCXPURMYHG-UHFFFAOYSA-N
MW348.11 g/mol
LogP2.98
Rot. Bonds5

About 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole

4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 122170984) has the molecular formula C9H12F3IN2O and a molecular weight of 348.11 g/mol. Its IUPAC name is 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID122170984
Molecular FormulaC9H12F3IN2O
Molecular Weight348.11 g/mol
Exact Mass347.99
IUPAC Name4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCCOCc1c(I)cnn1CC(F)(F)F
InChIInChI=1S/C9H12F3IN2O/c1-2-3-16-5-8-7(13)4-14-15(8)6-9(10,11)12/h4H,2-3,5-6H2,1H3
InChIKeyAHFNSCXPURMYHG-UHFFFAOYSA-N
XLogP2.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(butoxymethyl)-1-ethyl-4-iodopyrazole
CID 122170999
5-(butoxymethyl)-4-iodo-1-methylpyrazole
CID 122170998
4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 154613482
4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole
CID 122171070
1-[bromo(difluoro)methyl]-5-ethyl-4-iodopyrazole
CID 90310422
4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157500
5-(ethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 122170871
4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane
CID 169218060
5-(difluoromethyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 170379612
1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171906
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118

Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 122170984) is 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole is CCCOCc1c(I)cnn1CC(F)(F)F.
What is the InChIKey of 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is AHFNSCXPURMYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2O/c1-2-3-16-5-8-7(13)4-14-15(8)6-9(10,11)12/h4H,2-3,5-6H2,1H3.
What are the key properties of 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 348.11 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 122170984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).