1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H21BrF3N3O — CID 103147976

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)(F)F)c1Br
InChIInChI=1S/C13H21BrF3N3O/c1-3-10-12(14)11(20(4-2)19-10)7-9(18)5-6-21-8-13(15,16)17/h9H,3-8,18H2,1-2H3
InChIKeyUKUWUPHKGWHLKB-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.07
Rot. Bonds8

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103147976) has the molecular formula C13H21BrF3N3O and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103147976
Molecular FormulaC13H21BrF3N3O
Molecular Weight372.23 g/mol
Exact Mass371.08
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)(F)F)c1Br
InChIInChI=1S/C13H21BrF3N3O/c1-3-10-12(14)11(20(4-2)19-10)7-9(18)5-6-21-8-13(15,16)17/h9H,3-8,18H2,1-2H3
InChIKeyUKUWUPHKGWHLKB-UHFFFAOYSA-N
XLogP3.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.07
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-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103147976) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCc1nn(CC)c(CC(N)CCOCC(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is UKUWUPHKGWHLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3N3O/c1-3-10-12(14)11(20(4-2)19-10)7-9(18)5-6-21-8-13(15,16)17/h9H,3-8,18H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 372.23 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103147976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).