4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine

C7H9BrF3N3O — CID 61490273

IUPAC4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine
SMILESNc1nn(CCOCC(F)(F)F)cc1Br
InChIInChI=1S/C7H9BrF3N3O/c8-5-3-14(13-6(5)12)1-2-15-4-7(9,10)11/h3H,1-2,4H2,(H2,12,13)
InChIKeyNIOVVZDSPLMJJP-UHFFFAOYSA-N
MW288.07 g/mol
LogP1.81
Rot. Bonds4

About 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine

4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine (PubChem CID 61490273) has the molecular formula C7H9BrF3N3O and a molecular weight of 288.07 g/mol. Its IUPAC name is 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine
PubChem CID61490273
Molecular FormulaC7H9BrF3N3O
Molecular Weight288.07 g/mol
Exact Mass286.99
IUPAC Name4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine
SMILESNc1nn(CCOCC(F)(F)F)cc1Br
InChIInChI=1S/C7H9BrF3N3O/c8-5-3-14(13-6(5)12)1-2-15-4-7(9,10)11/h3H,1-2,4H2,(H2,12,13)
InChIKeyNIOVVZDSPLMJJP-UHFFFAOYSA-N
XLogP1.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.07
LogP ≤ 51.81
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 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
The IUPAC name of 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine (CID 61490273) is 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine is Nc1nn(CCOCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
The InChIKey is NIOVVZDSPLMJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3O/c8-5-3-14(13-6(5)12)1-2-15-4-7(9,10)11/h3H,1-2,4H2,(H2,12,13).
What are the key properties of 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine has a molecular weight of 288.07 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine is sourced from PubChem (CID 61490273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).