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

C8H11BrF2N2 — CID 90162109

IUPAC5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(C(C)(F)F)cc1Br
InChIInChI=1S/C8H11BrF2N2/c1-5(2)13-7(9)4-6(12-13)8(3,10)11/h4-5H,1-3H3
InChIKeyOBBVVNGUHYVXEG-UHFFFAOYSA-N
MW253.09 g/mol
LogP3.34
Rot. Bonds2

About 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole

5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole (PubChem CID 90162109) has the molecular formula C8H11BrF2N2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole
PubChem CID90162109
Molecular FormulaC8H11BrF2N2
Molecular Weight253.09 g/mol
Exact Mass252.01
IUPAC Name5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(C(C)(F)F)cc1Br
InChIInChI=1S/C8H11BrF2N2/c1-5(2)13-7(9)4-6(12-13)8(3,10)11/h4-5H,1-3H3
InChIKeyOBBVVNGUHYVXEG-UHFFFAOYSA-N
XLogP3.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole (CID 90162109) is 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole is CC(C)n1nc(C(C)(F)F)cc1Br.
What is the InChIKey of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
The InChIKey is OBBVVNGUHYVXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2N2/c1-5(2)13-7(9)4-6(12-13)8(3,10)11/h4-5H,1-3H3.
What are the key properties of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole?
5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole has a molecular weight of 253.09 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 90162109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).