1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H20BrF3N4O — CID 103148217

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCN(C)CCn1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C12H20BrF3N4O/c1-19(2)4-5-20-11(9(13)7-18-20)10(17)3-6-21-8-12(14,15)16/h7,10H,3-6,8,17H2,1-2H3
InChIKeyFUTAWVWWFCNLAB-UHFFFAOYSA-N
MW373.22 g/mol
LogP2.18
Rot. Bonds8

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148217) has the molecular formula C12H20BrF3N4O and a molecular weight of 373.22 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148217
Molecular FormulaC12H20BrF3N4O
Molecular Weight373.22 g/mol
Exact Mass372.08
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCN(C)CCn1ncc(Br)c1C(N)CCOCC(F)(F)F
InChIInChI=1S/C12H20BrF3N4O/c1-19(2)4-5-20-11(9(13)7-18-20)10(17)3-6-21-8-12(14,15)16/h7,10H,3-6,8,17H2,1-2H3
InChIKeyFUTAWVWWFCNLAB-UHFFFAOYSA-N
XLogP2.18
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-Bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutyl]hydrazine
CID 103025486
2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 103025488
[1-(4-Bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutyl]hydrazine
CID 103025489
[1-(4-Bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutyl]hydrazine
CID 103025491
[1-[4-Bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methoxy-3-methylbutyl]hydrazine
CID 103025493
[1-(4-Bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutyl]hydrazine
CID 103025522
1-(4-Bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029368
1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103029369
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine
CID 103029374
1-(4-Bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029378
1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103029380
1-(4-Bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029384

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148217) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is CN(C)CCn1ncc(Br)c1C(N)CCOCC(F)(F)F.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is FUTAWVWWFCNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3N4O/c1-19(2)4-5-20-11(9(13)7-18-20)10(17)3-6-21-8-12(14,15)16/h7,10H,3-6,8,17H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 373.22 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).