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

C7H7F5N2 — CID 142791593

IUPAC1-(3,3,4,4,4-pentafluorobutyl)pyrazole
SMILESFC(F)(F)C(F)(F)CCn1cccn1
InChIInChI=1S/C7H7F5N2/c8-6(9,7(10,11)12)2-5-14-4-1-3-13-14/h1,3-4H,2,5H2
InChIKeyBMSYSBDUPWSIGW-UHFFFAOYSA-N
MW214.14 g/mol
LogP2.47
Rot. Bonds3

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

1-(3,3,4,4,4-pentafluorobutyl)pyrazole (PubChem CID 142791593) has the molecular formula C7H7F5N2 and a molecular weight of 214.14 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluorobutyl)pyrazole.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluorobutyl)pyrazole
PubChem CID142791593
Molecular FormulaC7H7F5N2
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name1-(3,3,4,4,4-pentafluorobutyl)pyrazole
SMILESFC(F)(F)C(F)(F)CCn1cccn1
InChIInChI=1S/C7H7F5N2/c8-6(9,7(10,11)12)2-5-14-4-1-3-13-14/h1,3-4H,2,5H2
InChIKeyBMSYSBDUPWSIGW-UHFFFAOYSA-N
XLogP2.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The IUPAC name of 1-(3,3,4,4,4-pentafluorobutyl)pyrazole (CID 142791593) is 1-(3,3,4,4,4-pentafluorobutyl)pyrazole.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The canonical SMILES for 1-(3,3,4,4,4-pentafluorobutyl)pyrazole is FC(F)(F)C(F)(F)CCn1cccn1.
What is the InChIKey of 1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The InChIKey is BMSYSBDUPWSIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5N2/c8-6(9,7(10,11)12)2-5-14-4-1-3-13-14/h1,3-4H,2,5H2.
What are the key properties of 1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
1-(3,3,4,4,4-pentafluorobutyl)pyrazole has a molecular weight of 214.14 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluorobutyl)pyrazole is sourced from PubChem (CID 142791593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).