1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H19BrF3N3O — CID 103148224

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1c(Br)cnn1C(C)C
InChIInChI=1S/C12H19BrF3N3O/c1-8(2)19-11(9(13)6-18-19)10(17-3)4-5-20-7-12(14,15)16/h6,8,10,17H,4-5,7H2,1-3H3
InChIKeyVBXQXASSBKTXMV-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.46
Rot. Bonds7

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148224) has the molecular formula C12H19BrF3N3O and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148224
Molecular FormulaC12H19BrF3N3O
Molecular Weight358.20 g/mol
Exact Mass357.07
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1c(Br)cnn1C(C)C
InChIInChI=1S/C12H19BrF3N3O/c1-8(2)19-11(9(13)6-18-19)10(17-3)4-5-20-7-12(14,15)16/h6,8,10,17H,4-5,7H2,1-3H3
InChIKeyVBXQXASSBKTXMV-UHFFFAOYSA-N
XLogP3.46
TPSA39.08 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 ≤ 53.46
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-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148224) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CNC(CCOCC(F)(F)F)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is VBXQXASSBKTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3O/c1-8(2)19-11(9(13)6-18-19)10(17-3)4-5-20-7-12(14,15)16/h6,8,10,17H,4-5,7H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 358.20 g/mol, XLogP of 3.46, 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-propan-2-ylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).