1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine

C12H14FN3S — CID 63311470

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3S/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)
InChIKeyYFEGZPBMIKWQMQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.79
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine

1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine (PubChem CID 63311470) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine
PubChem CID63311470
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3S/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)
InChIKeyYFEGZPBMIKWQMQ-UHFFFAOYSA-N
XLogP2.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.79
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-fluorophenyl)sulfanylpropyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine (CID 63311470) is 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine is Nc1ccn(CCCSc2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine?
The InChIKey is YFEGZPBMIKWQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/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-fluorophenyl)sulfanylpropyl]pyrazol-3-amine?
1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine has a molecular weight of 251.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]pyrazol-3-amine is sourced from PubChem (CID 63311470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).