1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine

C9H13BrF3N3O — CID 103216270

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCn1ncc(Br)c1C(N)COCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-2-16-8(6(10)3-15-16)7(14)4-17-5-9(11,12)13/h3,7H,2,4-5,14H2,1H3
InChIKeyZYWCJRWPZHJIMK-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.24
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103216270) has the molecular formula C9H13BrF3N3O and a molecular weight of 316.12 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103216270
Molecular FormulaC9H13BrF3N3O
Molecular Weight316.12 g/mol
Exact Mass315.02
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCn1ncc(Br)c1C(N)COCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O/c1-2-16-8(6(10)3-15-16)7(14)4-17-5-9(11,12)13/h3,7H,2,4-5,14H2,1H3
InChIKeyZYWCJRWPZHJIMK-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Bromo-1-(propan-2-yl)-1H-pyrazol-5-yl]ethan-1-ol
CID 83390688
1-(2,2-Difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-amine
CID 146569730
4-Bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole
CID 156818753
1-(4-Bromo-1-propan-2-ylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147950
1-[4-Bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148113
1-(4-Bromo-1-ethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148166
1-(4-Bromo-1-propylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148167
1-(4-Bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148168
1-[4-Bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148217
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148224
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148376
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148422

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103216270) is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine is CCn1ncc(Br)c1C(N)COCC(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is ZYWCJRWPZHJIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3O/c1-2-16-8(6(10)3-15-16)7(14)4-17-5-9(11,12)13/h3,7H,2,4-5,14H2,1H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 316.12 g/mol, XLogP of 2.24, 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-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103216270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).