1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

C10H11BrF6N2O — CID 103312640

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESCC(C)n1ncc(Br)c1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11BrF6N2O/c1-4(2)19-6(5(11)3-18-19)7(20)8(9(12,13)14)10(15,16)17/h3-4,7-8,20H,1-2H3
InChIKeyKXCTZKNGADFXHZ-UHFFFAOYSA-N
MW369.10 g/mol
LogP4.00
Rot. Bonds3

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (PubChem CID 103312640) has the molecular formula C10H11BrF6N2O and a molecular weight of 369.10 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
PubChem CID103312640
Molecular FormulaC10H11BrF6N2O
Molecular Weight369.10 g/mol
Exact Mass368.00
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESCC(C)n1ncc(Br)c1C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11BrF6N2O/c1-4(2)19-6(5(11)3-18-19)7(20)8(9(12,13)14)10(15,16)17/h3-4,7-8,20H,1-2H3
InChIKeyKXCTZKNGADFXHZ-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.10
LogP ≤ 54.00
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-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (CID 103312640) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is CC(C)n1ncc(Br)c1C(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The InChIKey is KXCTZKNGADFXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF6N2O/c1-4(2)19-6(5(11)3-18-19)7(20)8(9(12,13)14)10(15,16)17/h3-4,7-8,20H,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol has a molecular weight of 369.10 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 103312640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).