1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine

C13H14F3N3O — CID 63311248

IUPAC1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-2-4-11(5-3-10)20-9-1-7-19-8-6-12(17)18-19/h2-6,8H,1,7,9H2,(H2,17,18)
InChIKeySWNJSRGTTMPJIS-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine

1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine (PubChem CID 63311248) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine
PubChem CID63311248
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-2-4-11(5-3-10)20-9-1-7-19-8-6-12(17)18-19/h2-6,8H,1,7,9H2,(H2,17,18)
InChIKeySWNJSRGTTMPJIS-UHFFFAOYSA-N
XLogP2.95
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.95
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-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine (CID 63311248) is 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine is Nc1ccn(CCCOc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine?
The InChIKey is SWNJSRGTTMPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)10-2-4-11(5-3-10)20-9-1-7-19-8-6-12(17)18-19/h2-6,8H,1,7,9H2,(H2,17,18).
What are the key properties of 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine?
1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine has a molecular weight of 285.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrazol-3-amine is sourced from PubChem (CID 63311248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).