1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole

C10H13F3N2 — CID 123183682

IUPAC1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole
SMILESCCn1nccc1C(C)=C(C)C(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-4-15-9(5-6-14-15)7(2)8(3)10(11,12)13/h5-6H,4H2,1-3H3
InChIKeyQGZXXLWRBLFIPP-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.26
Rot. Bonds2

About 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole

1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole (PubChem CID 123183682) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole
PubChem CID123183682
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole
SMILESCCn1nccc1C(C)=C(C)C(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-4-15-9(5-6-14-15)7(2)8(3)10(11,12)13/h5-6H,4H2,1-3H3
InChIKeyQGZXXLWRBLFIPP-UHFFFAOYSA-N
XLogP3.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole?
The IUPAC name of 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole (CID 123183682) is 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole.
What is the SMILES notation for 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole?
The canonical SMILES for 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole is CCn1nccc1C(C)=C(C)C(F)(F)F.
What is the InChIKey of 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole?
The InChIKey is QGZXXLWRBLFIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-4-15-9(5-6-14-15)7(2)8(3)10(11,12)13/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole?
1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole has a molecular weight of 218.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole is sourced from PubChem (CID 123183682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).