1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine

C12H14FN3O — CID 50999835

IUPAC1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3O/c13-10-2-4-11(5-3-10)17-9-1-7-16-8-6-12(14)15-16/h2-6,8H,1,7,9H2,(H2,14,15)
InChIKeyZBXVSPBRBMCUJL-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.07
Rot. Bonds5

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

1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine (PubChem CID 50999835) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine
PubChem CID50999835
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3O/c13-10-2-4-11(5-3-10)17-9-1-7-16-8-6-12(14)15-16/h2-6,8H,1,7,9H2,(H2,14,15)
InChIKeyZBXVSPBRBMCUJL-UHFFFAOYSA-N
XLogP2.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.07
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-fluorophenoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine (CID 50999835) is 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine is Nc1ccn(CCCOc2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine?
The InChIKey is ZBXVSPBRBMCUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c13-10-2-4-11(5-3-10)17-9-1-7-16-8-6-12(14)15-16/h2-6,8H,1,7,9H2,(H2,14,15).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine?
1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine has a molecular weight of 235.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 50999835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).