1-(4,4,4-trifluorobutyl)pyrazole

C7H9F3N2 — CID 115518539

IUPAC1-(4,4,4-trifluorobutyl)pyrazole
SMILESFC(F)(F)CCCn1cccn1
InChIInChI=1S/C7H9F3N2/c8-7(9,10)3-1-5-12-6-2-4-11-12/h2,4,6H,1,3,5H2
InChIKeyWZQGIIGSFVXOHA-UHFFFAOYSA-N
MW178.16 g/mol
LogP2.23
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)pyrazole

1-(4,4,4-trifluorobutyl)pyrazole (PubChem CID 115518539) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)pyrazole.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)pyrazole
PubChem CID115518539
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name1-(4,4,4-trifluorobutyl)pyrazole
SMILESFC(F)(F)CCCn1cccn1
InChIInChI=1S/C7H9F3N2/c8-7(9,10)3-1-5-12-6-2-4-11-12/h2,4,6H,1,3,5H2
InChIKeyWZQGIIGSFVXOHA-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)pyrazole?
The IUPAC name of 1-(4,4,4-trifluorobutyl)pyrazole (CID 115518539) is 1-(4,4,4-trifluorobutyl)pyrazole.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)pyrazole?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)pyrazole is FC(F)(F)CCCn1cccn1.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)pyrazole?
The InChIKey is WZQGIIGSFVXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c8-7(9,10)3-1-5-12-6-2-4-11-12/h2,4,6H,1,3,5H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)pyrazole?
1-(4,4,4-trifluorobutyl)pyrazole has a molecular weight of 178.16 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)pyrazole is sourced from PubChem (CID 115518539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).