5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole

C11H18F2N2 — CID 162378552

IUPAC5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ncc(C(F)F)c1C(C)(C)C
InChIInChI=1S/C11H18F2N2/c1-7(2)15-9(11(3,4)5)8(6-14-15)10(12)13/h6-7,10H,1-5H3
InChIKeyCXWPTRBJKADXLP-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.70
Rot. Bonds2

About 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole

5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole (PubChem CID 162378552) has the molecular formula C11H18F2N2 and a molecular weight of 216.27 g/mol. Its IUPAC name is 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole
PubChem CID162378552
Molecular FormulaC11H18F2N2
Molecular Weight216.27 g/mol
Exact Mass216.14
IUPAC Name5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ncc(C(F)F)c1C(C)(C)C
InChIInChI=1S/C11H18F2N2/c1-7(2)15-9(11(3,4)5)8(6-14-15)10(12)13/h6-7,10H,1-5H3
InChIKeyCXWPTRBJKADXLP-UHFFFAOYSA-N
XLogP3.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole (CID 162378552) is 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole is CC(C)n1ncc(C(F)F)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
The InChIKey is CXWPTRBJKADXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2/c1-7(2)15-9(11(3,4)5)8(6-14-15)10(12)13/h6-7,10H,1-5H3.
What are the key properties of 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole has a molecular weight of 216.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 162378552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).