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

C8H9F5N2O — CID 142791594

IUPAC4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
SMILESCOc1cnn(CCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H9F5N2O/c1-16-6-4-14-15(5-6)3-2-7(9,10)8(11,12)13/h4-5H,2-3H2,1H3
InChIKeyASCCRKBCGXXMQI-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.48
Rot. Bonds4

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

4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole (PubChem CID 142791594) has the molecular formula C8H9F5N2O and a molecular weight of 244.16 g/mol. Its IUPAC name is 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole.

Molecular Properties

Compound Name4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
PubChem CID142791594
Molecular FormulaC8H9F5N2O
Molecular Weight244.16 g/mol
Exact Mass244.06
IUPAC Name4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
SMILESCOc1cnn(CCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H9F5N2O/c1-16-6-4-14-15(5-6)3-2-7(9,10)8(11,12)13/h4-5H,2-3H2,1H3
InChIKeyASCCRKBCGXXMQI-UHFFFAOYSA-N
XLogP2.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The IUPAC name of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole (CID 142791594) is 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole.
What is the SMILES notation for 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The canonical SMILES for 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole is COc1cnn(CCC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
The InChIKey is ASCCRKBCGXXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N2O/c1-16-6-4-14-15(5-6)3-2-7(9,10)8(11,12)13/h4-5H,2-3H2,1H3.
What are the key properties of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?
4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole has a molecular weight of 244.16 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole is sourced from PubChem (CID 142791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).