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

C13H16FN3O — CID 50999698

IUPAC1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine
SMILESNc1ccn(CCCCOc2ccc(F)cc2)n1
InChIInChI=1S/C13H16FN3O/c14-11-3-5-12(6-4-11)18-10-2-1-8-17-9-7-13(15)16-17/h3-7,9H,1-2,8,10H2,(H2,15,16)
InChIKeyOZIALCYNTDAFLV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.46
Rot. Bonds6

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

1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine (PubChem CID 50999698) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine
PubChem CID50999698
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine
SMILESNc1ccn(CCCCOc2ccc(F)cc2)n1
InChIInChI=1S/C13H16FN3O/c14-11-3-5-12(6-4-11)18-10-2-1-8-17-9-7-13(15)16-17/h3-7,9H,1-2,8,10H2,(H2,15,16)
InChIKeyOZIALCYNTDAFLV-UHFFFAOYSA-N
XLogP2.46
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.46
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-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine?
The IUPAC name of 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine (CID 50999698) is 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine?
The canonical SMILES for 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine is Nc1ccn(CCCCOc2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine?
The InChIKey is OZIALCYNTDAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-11-3-5-12(6-4-11)18-10-2-1-8-17-9-7-13(15)16-17/h3-7,9H,1-2,8,10H2,(H2,15,16).
What are the key properties of 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine?
1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine has a molecular weight of 249.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)butyl]pyrazol-3-amine is sourced from PubChem (CID 50999698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).