3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

C14H7F3N2OS — CID 79204445

IUPAC3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1cccs1
InChIInChI=1S/C14H7F3N2OS/c15-10-4-9(5-11(16)13(10)17)19-6-8(7-20)14(18-19)12-2-1-3-21-12/h1-7H
InChIKeyXVIKCEJEKYJKGD-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.83
Rot. Bonds3

About 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde

3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 79204445) has the molecular formula C14H7F3N2OS and a molecular weight of 308.28 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
PubChem CID79204445
Molecular FormulaC14H7F3N2OS
Molecular Weight308.28 g/mol
Exact Mass308.02
IUPAC Name3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1cccs1
InChIInChI=1S/C14H7F3N2OS/c15-10-4-9(5-11(16)13(10)17)19-6-8(7-20)14(18-19)12-2-1-3-21-12/h1-7H
InChIKeyXVIKCEJEKYJKGD-UHFFFAOYSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde (CID 79204445) is 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2cc(F)c(F)c(F)c2)nc1-c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is XVIKCEJEKYJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2OS/c15-10-4-9(5-11(16)13(10)17)19-6-8(7-20)14(18-19)12-2-1-3-21-12/h1-7H.
What are the key properties of 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde?
3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 308.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 79204445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).