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

C11H18F2N2 — CID 168757408

IUPAC3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(C(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C11H18F2N2/c1-7(2)15-6-8(10(12)13)9(14-15)11(3,4)5/h6-7,10H,1-5H3
InChIKeyVGMLSSIJFBHZMT-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.70
Rot. Bonds2

About 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole

3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole (PubChem CID 168757408) has the molecular formula C11H18F2N2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole
PubChem CID168757408
Molecular FormulaC11H18F2N2
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(C(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C11H18F2N2/c1-7(2)15-6-8(10(12)13)9(14-15)11(3,4)5/h6-7,10H,1-5H3
InChIKeyVGMLSSIJFBHZMT-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 ≤ 500216.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole (CID 168757408) is 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole is CC(C)n1cc(C(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
The InChIKey is VGMLSSIJFBHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2/c1-7(2)15-6-8(10(12)13)9(14-15)11(3,4)5/h6-7,10H,1-5H3.
What are the key properties of 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole?
3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole has a molecular weight of 216.28 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 3-tert-butyl-4-(difluoromethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 168757408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).