3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole

C8H12F2N2 — CID 90162206

IUPAC3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(C(C)(F)F)n1
InChIInChI=1S/C8H12F2N2/c1-6(2)12-5-4-7(11-12)8(3,9)10/h4-6H,1-3H3
InChIKeyGBCWADVYZCHOSZ-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.58
Rot. Bonds2

About 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole

3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole (PubChem CID 90162206) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole
PubChem CID90162206
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(C(C)(F)F)n1
InChIInChI=1S/C8H12F2N2/c1-6(2)12-5-4-7(11-12)8(3,9)10/h4-6H,1-3H3
InChIKeyGBCWADVYZCHOSZ-UHFFFAOYSA-N
XLogP2.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole (CID 90162206) is 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole is CC(C)n1ccc(C(C)(F)F)n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
The InChIKey is GBCWADVYZCHOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-6(2)12-5-4-7(11-12)8(3,9)10/h4-6H,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole has a molecular weight of 174.19 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 90162206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).