5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C13H19F3N2 — CID 126749930

IUPAC5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cnn(C(C)C)c1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-8(2)18-11(12(4,5)6)10(7-17-18)9(3)13(14,15)16/h7-8H,3H2,1-2,4-6H3
InChIKeyIHDIZOXLXXQGOQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.34
Rot. Bonds2

About 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 126749930) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
PubChem CID126749930
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cnn(C(C)C)c1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-8(2)18-11(12(4,5)6)10(7-17-18)9(3)13(14,15)16/h7-8H,3H2,1-2,4-6H3
InChIKeyIHDIZOXLXXQGOQ-UHFFFAOYSA-N
XLogP4.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The IUPAC name of 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 126749930) is 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.
What is the SMILES notation for 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The canonical SMILES for 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cnn(C(C)C)c1C(C)(C)C)C(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The InChIKey is IHDIZOXLXXQGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-8(2)18-11(12(4,5)6)10(7-17-18)9(3)13(14,15)16/h7-8H,3H2,1-2,4-6H3.
What are the key properties of 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 260.30 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 126749930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).