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

C12H20BrF2N3O — CID 103149028

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCCc1nn(C)c(CC(N)CCOCC(F)F)c1Br
InChIInChI=1S/C12H20BrF2N3O/c1-3-9-12(13)10(18(2)17-9)6-8(16)4-5-19-7-11(14)15/h8,11H,3-7,16H2,1-2H3
InChIKeyBRNIPYSJQGTPEW-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.29
Rot. Bonds8

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103149028) has the molecular formula C12H20BrF2N3O and a molecular weight of 340.21 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103149028
Molecular FormulaC12H20BrF2N3O
Molecular Weight340.21 g/mol
Exact Mass339.08
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCCc1nn(C)c(CC(N)CCOCC(F)F)c1Br
InChIInChI=1S/C12H20BrF2N3O/c1-3-9-12(13)10(18(2)17-9)6-8(16)4-5-19-7-11(14)15/h8,11H,3-7,16H2,1-2H3
InChIKeyBRNIPYSJQGTPEW-UHFFFAOYSA-N
XLogP2.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.29
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-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103149028) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine is CCc1nn(C)c(CC(N)CCOCC(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is BRNIPYSJQGTPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF2N3O/c1-3-9-12(13)10(18(2)17-9)6-8(16)4-5-19-7-11(14)15/h8,11H,3-7,16H2,1-2H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 340.21 g/mol, XLogP of 2.29, 8 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-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103149028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).