3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine

C13H8F3N3S — CID 83217597

IUPAC3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine
SMILESNc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1ccsc1
InChIInChI=1S/C13H8F3N3S/c14-9-3-8(4-10(15)12(9)16)19-5-11(17)13(18-19)7-1-2-20-6-7/h1-6H,17H2
InChIKeyOGOSHWFTFNEDOK-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.60
Rot. Bonds2

About 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine

3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine (PubChem CID 83217597) has the molecular formula C13H8F3N3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine.

Molecular Properties

Compound Name3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine
PubChem CID83217597
Molecular FormulaC13H8F3N3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine
SMILESNc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1ccsc1
InChIInChI=1S/C13H8F3N3S/c14-9-3-8(4-10(15)12(9)16)19-5-11(17)13(18-19)7-1-2-20-6-7/h1-6H,17H2
InChIKeyOGOSHWFTFNEDOK-UHFFFAOYSA-N
XLogP3.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
The IUPAC name of 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine (CID 83217597) is 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine.
What is the SMILES notation for 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
The canonical SMILES for 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine is Nc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1ccsc1.
What is the InChIKey of 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
The InChIKey is OGOSHWFTFNEDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3S/c14-9-3-8(4-10(15)12(9)16)19-5-11(17)13(18-19)7-1-2-20-6-7/h1-6H,17H2.
What are the key properties of 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine has a molecular weight of 295.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-amine is sourced from PubChem (CID 83217597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).