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

C9H13BrF3N3O — CID 103148168

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-16-8(6(10)4-15-16)7(14)2-3-17-5-9(11,12)13/h4,7H,2-3,5,14H2,1H3
InChIKeyXWVTZDOHTLVZID-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.15
Rot. Bonds5

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

1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148168) has the molecular formula C9H13BrF3N3O and a molecular weight of 316.12 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148168
Molecular FormulaC9H13BrF3N3O
Molecular Weight316.12 g/mol
Exact Mass315.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-16-8(6(10)4-15-16)7(14)2-3-17-5-9(11,12)13/h4,7H,2-3,5,14H2,1H3
InChIKeyXWVTZDOHTLVZID-UHFFFAOYSA-N
XLogP2.15
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 52.15
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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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216484
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148166
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-amine
CID 114648705
1-(4-bromo-1-methylpyrazol-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 114659465
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxypentan-1-amine
CID 105189862
1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147973
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147566
1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 114657995
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoropropan-1-amine
CID 130605081
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148627
(3R)-3-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanamide
CID 130586349
3-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanamide
CID 130586350

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148168) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cn1ncc(Br)c1C(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is XWVTZDOHTLVZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3O/c1-16-8(6(10)4-15-16)7(14)2-3-17-5-9(11,12)13/h4,7H,2-3,5,14H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 316.12 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).