4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole

C11H19FN2 — CID 123719398

IUPAC4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole
SMILESCCC(F)c1nn(C)cc1C(C)(C)C
InChIInChI=1S/C11H19FN2/c1-6-9(12)10-8(11(2,3)4)7-14(5)13-10/h7,9H,6H2,1-5H3
InChIKeyZRFUHKOOCMMEMS-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.14
Rot. Bonds2

About 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole

4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole (PubChem CID 123719398) has the molecular formula C11H19FN2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole
PubChem CID123719398
Molecular FormulaC11H19FN2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC Name4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole
SMILESCCC(F)c1nn(C)cc1C(C)(C)C
InChIInChI=1S/C11H19FN2/c1-6-9(12)10-8(11(2,3)4)7-14(5)13-10/h7,9H,6H2,1-5H3
InChIKeyZRFUHKOOCMMEMS-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole?
The IUPAC name of 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole (CID 123719398) is 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole.
What is the SMILES notation for 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole?
The canonical SMILES for 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole is CCC(F)c1nn(C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole?
The InChIKey is ZRFUHKOOCMMEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2/c1-6-9(12)10-8(11(2,3)4)7-14(5)13-10/h7,9H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole?
4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole has a molecular weight of 198.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole is sourced from PubChem (CID 123719398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).