1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine

C12H13F2N3S — CID 63311165

IUPAC1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H13F2N3S/c13-10-3-2-9(8-11(10)14)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16)
InChIKeyJFNQNBGOOGOMMC-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.93
Rot. Bonds5

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

1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine (PubChem CID 63311165) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine
PubChem CID63311165
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H13F2N3S/c13-10-3-2-9(8-11(10)14)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16)
InChIKeyJFNQNBGOOGOMMC-UHFFFAOYSA-N
XLogP2.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.93
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-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine (CID 63311165) is 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine is Nc1ccn(CCCSc2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine?
The InChIKey is JFNQNBGOOGOMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c13-10-3-2-9(8-11(10)14)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16).
What are the key properties of 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine?
1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine has a molecular weight of 269.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)sulfanylpropyl]pyrazol-3-amine is sourced from PubChem (CID 63311165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).