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

C12H19BrF3N3O — CID 103148130

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Br
InChIInChI=1S/C12H19BrF3N3O/c1-3-9-11(13)10(19(2)18-9)6-8(17)4-5-20-7-12(14,15)16/h8H,3-7,17H2,1-2H3
InChIKeyIOJAGLJXBWEWCI-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.58
Rot. Bonds7

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148130) has the molecular formula C12H19BrF3N3O and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148130
Molecular FormulaC12H19BrF3N3O
Molecular Weight358.20 g/mol
Exact Mass357.07
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Br
InChIInChI=1S/C12H19BrF3N3O/c1-3-9-11(13)10(19(2)18-9)6-8(17)4-5-20-7-12(14,15)16/h8H,3-7,17H2,1-2H3
InChIKeyIOJAGLJXBWEWCI-UHFFFAOYSA-N
XLogP2.58
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.58
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-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148130) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is IOJAGLJXBWEWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3O/c1-3-9-11(13)10(19(2)18-9)6-8(17)4-5-20-7-12(14,15)16/h8H,3-7,17H2,1-2H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 358.20 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).