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

C13H22BrF2N3O — CID 103148830

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)F)c1Br
InChIInChI=1S/C13H22BrF2N3O/c1-3-10-13(14)11(19(4-2)18-10)7-9(17)5-6-20-8-12(15)16/h9,12H,3-8,17H2,1-2H3
InChIKeyXLDMBXUMWBUNQT-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.77
Rot. Bonds9

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

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103148830) has the molecular formula C13H22BrF2N3O and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103148830
Molecular FormulaC13H22BrF2N3O
Molecular Weight354.24 g/mol
Exact Mass353.09
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCOCC(F)F)c1Br
InChIInChI=1S/C13H22BrF2N3O/c1-3-10-13(14)11(19(4-2)18-10)7-9(17)5-6-20-8-12(15)16/h9,12H,3-8,17H2,1-2H3
InChIKeyXLDMBXUMWBUNQT-UHFFFAOYSA-N
XLogP2.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.77
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-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103148830) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine is CCc1nn(CC)c(CC(N)CCOCC(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is XLDMBXUMWBUNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrF2N3O/c1-3-10-13(14)11(19(4-2)18-10)7-9(17)5-6-20-8-12(15)16/h9,12H,3-8,17H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 354.24 g/mol, XLogP of 2.77, 9 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-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).