1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine

C9H14F3N3O — CID 82955988

IUPAC1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)3-7-16-6-1-4-15-5-2-8(13)14-15/h2,5H,1,3-4,6-7H2,(H2,13,14)
InChIKeyGHDAJKMUHQBILO-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.82
Rot. Bonds6

About 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine

1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine (PubChem CID 82955988) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine
PubChem CID82955988
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)3-7-16-6-1-4-15-5-2-8(13)14-15/h2,5H,1,3-4,6-7H2,(H2,13,14)
InChIKeyGHDAJKMUHQBILO-UHFFFAOYSA-N
XLogP1.82
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.82
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-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine (CID 82955988) is 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine is Nc1ccn(CCCOCCC(F)(F)F)n1.
What is the InChIKey of 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine?
The InChIKey is GHDAJKMUHQBILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)3-7-16-6-1-4-15-5-2-8(13)14-15/h2,5H,1,3-4,6-7H2,(H2,13,14).
What are the key properties of 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine?
1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine has a molecular weight of 237.22 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3,3-trifluoropropoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 82955988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).