4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole

C9H9F5N2 — CID 176659818

IUPAC4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
SMILESC=c1cnn(CCC(F)(F)C(F)(F)F)c1=C
InChIInChI=1S/C9H9F5N2/c1-6-5-15-16(7(6)2)4-3-8(10,11)9(12,13)14/h5H,1-4H2
InChIKeyIOXDLFANKMCSQF-UHFFFAOYSA-N
MW240.17 g/mol
LogP1.29
Rot. Bonds3

About 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole

4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole (PubChem CID 176659818) has the molecular formula C9H9F5N2 and a molecular weight of 240.17 g/mol. Its IUPAC name is 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole.

Molecular Properties

Compound Name4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
PubChem CID176659818
Molecular FormulaC9H9F5N2
Molecular Weight240.17 g/mol
Exact Mass240.07
IUPAC Name4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
SMILESC=c1cnn(CCC(F)(F)C(F)(F)F)c1=C
InChIInChI=1S/C9H9F5N2/c1-6-5-15-16(7(6)2)4-3-8(10,11)9(12,13)14/h5H,1-4H2
InChIKeyIOXDLFANKMCSQF-UHFFFAOYSA-N
XLogP1.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(5E)-5-ethylidene-4-methylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
CID 176659830
(5E)-5-ethylidene-4-methylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
CID 176659831
ethane;(5Z)-5-(fluoromethylidene)-1-methyl-4-methylidenepyrazole
CID 177160641

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The IUPAC name of 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole (CID 176659818) is 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole.
What is the SMILES notation for 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The canonical SMILES for 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole is C=c1cnn(CCC(F)(F)C(F)(F)F)c1=C.
What is the InChIKey of 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The InChIKey is IOXDLFANKMCSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2/c1-6-5-15-16(7(6)2)4-3-8(10,11)9(12,13)14/h5H,1-4H2.
What are the key properties of 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole has a molecular weight of 240.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylidene-1-(3,3,4,4,4-pentafluorobutyl)pyrazole is sourced from PubChem (CID 176659818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).