1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

C11H13BrF6N2O — CID 103312551

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13BrF6N2O/c1-3-20-6(8(12)5(2)19-20)4-7(21)9(10(13,14)15)11(16,17)18/h7,9,21H,3-4H2,1-2H3
InChIKeyWWNXXIRCACEZBT-UHFFFAOYSA-N
MW383.13 g/mol
LogP3.62
Rot. Bonds4

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (PubChem CID 103312551) has the molecular formula C11H13BrF6N2O and a molecular weight of 383.13 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
PubChem CID103312551
Molecular FormulaC11H13BrF6N2O
Molecular Weight383.13 g/mol
Exact Mass382.01
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13BrF6N2O/c1-3-20-6(8(12)5(2)19-20)4-7(21)9(10(13,14)15)11(16,17)18/h7,9,21H,3-4H2,1-2H3
InChIKeyWWNXXIRCACEZBT-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (CID 103312551) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is CCn1nc(C)c(Br)c1CC(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The InChIKey is WWNXXIRCACEZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF6N2O/c1-3-20-6(8(12)5(2)19-20)4-7(21)9(10(13,14)15)11(16,17)18/h7,9,21H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol has a molecular weight of 383.13 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 103312551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).