1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C11H17BrF3N3O — CID 103147950

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(C)n1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C11H17BrF3N3O/c1-7(2)18-10(8(12)5-17-18)9(16)3-4-19-6-11(13,14)15/h5,7,9H,3-4,6,16H2,1-2H3
InChIKeyQZYIRONJODSJCF-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.20
Rot. Bonds6

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147950) has the molecular formula C11H17BrF3N3O and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147950
Molecular FormulaC11H17BrF3N3O
Molecular Weight344.18 g/mol
Exact Mass343.05
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(C)n1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C11H17BrF3N3O/c1-7(2)18-10(8(12)5-17-18)9(16)3-4-19-6-11(13,14)15/h5,7,9H,3-4,6,16H2,1-2H3
InChIKeyQZYIRONJODSJCF-UHFFFAOYSA-N
XLogP3.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147950) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is CC(C)n1ncc(Br)c1C(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is QZYIRONJODSJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3N3O/c1-7(2)18-10(8(12)5-17-18)9(16)3-4-19-6-11(13,14)15/h5,7,9H,3-4,6,16H2,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 344.18 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).