(1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine

C9H14F3N3O — CID 104941059

IUPAC(1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine
SMILESCOc1c([C@@H](N)CC(F)(F)F)c(C)nn1C
InChIInChI=1S/C9H14F3N3O/c1-5-7(6(13)4-9(10,11)12)8(16-3)15(2)14-5/h6H,4,13H2,1-3H3/t6-/m0/s1
InChIKeyUTGZWZCOXGPHMU-LURJTMIESA-N
MW237.22 g/mol
LogP1.69
Rot. Bonds3

About (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine

(1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine (PubChem CID 104941059) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine
PubChem CID104941059
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name(1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine
SMILESCOc1c([C@@H](N)CC(F)(F)F)c(C)nn1C
InChIInChI=1S/C9H14F3N3O/c1-5-7(6(13)4-9(10,11)12)8(16-3)15(2)14-5/h6H,4,13H2,1-3H3/t6-/m0/s1
InChIKeyUTGZWZCOXGPHMU-LURJTMIESA-N
XLogP1.69
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine?
The IUPAC name of (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine (CID 104941059) is (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine is COc1c([C@@H](N)CC(F)(F)F)c(C)nn1C.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine?
The InChIKey is UTGZWZCOXGPHMU-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-5-7(6(13)4-9(10,11)12)8(16-3)15(2)14-5/h6H,4,13H2,1-3H3/t6-/m0/s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine?
(1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine has a molecular weight of 237.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 104941059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).