3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine

C13H7ClF3N3S — CID 83208876

IUPAC3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine
SMILESNc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C13H7ClF3N3S/c14-11-2-1-10(21-11)13-9(18)5-20(19-13)6-3-7(15)12(17)8(16)4-6/h1-5H,18H2
InChIKeyYOCUPNRAWLWGCW-UHFFFAOYSA-N
MW329.73 g/mol
LogP4.25
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine

3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine (PubChem CID 83208876) has the molecular formula C13H7ClF3N3S and a molecular weight of 329.73 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine
PubChem CID83208876
Molecular FormulaC13H7ClF3N3S
Molecular Weight329.73 g/mol
Exact Mass329.00
IUPAC Name3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine
SMILESNc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C13H7ClF3N3S/c14-11-2-1-10(21-11)13-9(18)5-20(19-13)6-3-7(15)12(17)8(16)4-6/h1-5H,18H2
InChIKeyYOCUPNRAWLWGCW-UHFFFAOYSA-N
XLogP4.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 54.25
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-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine (CID 83208876) is 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine is Nc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
The InChIKey is YOCUPNRAWLWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3S/c14-11-2-1-10(21-11)13-9(18)5-20(19-13)6-3-7(15)12(17)8(16)4-6/h1-5H,18H2.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine?
3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine has a molecular weight of 329.73 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-(3,4,5-trifluorophenyl)pyrazol-4-amine is sourced from PubChem (CID 83208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).