1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine

C8H12F3N3O — CID 82954787

IUPAC1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine
SMILESNc1ccn(CCOCCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O/c9-8(10,11)2-5-15-6-4-14-3-1-7(12)13-14/h1,3H,2,4-6H2,(H2,12,13)
InChIKeyKWHUTHIALVKNNR-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.43
Rot. Bonds5

About 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine

1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine (PubChem CID 82954787) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine
PubChem CID82954787
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine
SMILESNc1ccn(CCOCCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O/c9-8(10,11)2-5-15-6-4-14-3-1-7(12)13-14/h1,3H,2,4-6H2,(H2,12,13)
InChIKeyKWHUTHIALVKNNR-UHFFFAOYSA-N
XLogP1.43
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.43
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-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine?
The IUPAC name of 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine (CID 82954787) is 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine.
What is the SMILES notation for 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine?
The canonical SMILES for 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine is Nc1ccn(CCOCCC(F)(F)F)n1.
What is the InChIKey of 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine?
The InChIKey is KWHUTHIALVKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c9-8(10,11)2-5-15-6-4-14-3-1-7(12)13-14/h1,3H,2,4-6H2,(H2,12,13).
What are the key properties of 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine?
1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine has a molecular weight of 223.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-3-amine is sourced from PubChem (CID 82954787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).