1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C11H17BrF3N3O2 — CID 103148113

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOCCn1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C11H17BrF3N3O2/c1-19-5-3-18-10(8(12)6-17-18)9(16)2-4-20-7-11(13,14)15/h6,9H,2-5,7,16H2,1H3
InChIKeyIFCIXHUHVOQTRE-UHFFFAOYSA-N
MW360.17 g/mol
LogP2.26
Rot. Bonds8

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148113) has the molecular formula C11H17BrF3N3O2 and a molecular weight of 360.17 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148113
Molecular FormulaC11H17BrF3N3O2
Molecular Weight360.17 g/mol
Exact Mass359.05
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOCCn1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C11H17BrF3N3O2/c1-19-5-3-18-10(8(12)6-17-18)9(16)2-4-20-7-11(13,14)15/h6,9H,2-5,7,16H2,1H3
InChIKeyIFCIXHUHVOQTRE-UHFFFAOYSA-N
XLogP2.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148113) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is COCCn1ncc(Br)c1C(N)CCOCC(F)(F)F.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is IFCIXHUHVOQTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3N3O2/c1-19-5-3-18-10(8(12)6-17-18)9(16)2-4-20-7-11(13,14)15/h6,9H,2-5,7,16H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 360.17 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).