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

C12H19BrF3N3O — CID 103215689

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCc1nn(CC)c(CC(N)COCC(F)(F)F)c1Br
InChIInChI=1S/C12H19BrF3N3O/c1-3-9-11(13)10(19(4-2)18-9)5-8(17)6-20-7-12(14,15)16/h8H,3-7,17H2,1-2H3
InChIKeyNLNCMVSTAZHKDX-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.68
Rot. Bonds7

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

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine (PubChem CID 103215689) has the molecular formula C12H19BrF3N3O and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
PubChem CID103215689
Molecular FormulaC12H19BrF3N3O
Molecular Weight358.20 g/mol
Exact Mass357.07
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCc1nn(CC)c(CC(N)COCC(F)(F)F)c1Br
InChIInChI=1S/C12H19BrF3N3O/c1-3-9-11(13)10(19(4-2)18-9)5-8(17)6-20-7-12(14,15)16/h8H,3-7,17H2,1-2H3
InChIKeyNLNCMVSTAZHKDX-UHFFFAOYSA-N
XLogP2.68
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215619
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148099
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxy-3-methylbutan-2-amine
CID 116726183
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216923
3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105002376
4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
CID 102722648
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105109407
4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
CID 66276780
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
CID 79496348
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149167
[3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246129

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine (CID 103215689) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine is CCc1nn(CC)c(CC(N)COCC(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The InChIKey is NLNCMVSTAZHKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3O/c1-3-9-11(13)10(19(4-2)18-9)5-8(17)6-20-7-12(14,15)16/h8H,3-7,17H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine has a molecular weight of 358.20 g/mol, XLogP of 2.68, 7 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)-3-(2,2,2-trifluoroethoxy)propan-2-amine is sourced from PubChem (CID 103215689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).