4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole

C9H12F3IN2 — CID 115519711

IUPAC4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
SMILESCc1nn(CCCC(F)(F)F)c(C)c1I
InChIInChI=1S/C9H12F3IN2/c1-6-8(13)7(2)15(14-6)5-3-4-9(10,11)12/h3-5H2,1-2H3
InChIKeyVLDHUBMZAZCERP-UHFFFAOYSA-N
MW332.11 g/mol
LogP3.45
Rot. Bonds3

About 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole

4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole (PubChem CID 115519711) has the molecular formula C9H12F3IN2 and a molecular weight of 332.11 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
PubChem CID115519711
Molecular FormulaC9H12F3IN2
Molecular Weight332.11 g/mol
Exact Mass332.00
IUPAC Name4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
SMILESCc1nn(CCCC(F)(F)F)c(C)c1I
InChIInChI=1S/C9H12F3IN2/c1-6-8(13)7(2)15(14-6)5-3-4-9(10,11)12/h3-5H2,1-2H3
InChIKeyVLDHUBMZAZCERP-UHFFFAOYSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole (CID 115519711) is 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole is Cc1nn(CCCC(F)(F)F)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
The InChIKey is VLDHUBMZAZCERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2/c1-6-8(13)7(2)15(14-6)5-3-4-9(10,11)12/h3-5H2,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole?
4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole has a molecular weight of 332.11 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole is sourced from PubChem (CID 115519711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).