S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate

C16H10F3N3OS — CID 2807995

IUPACS-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
SMILESO=C(Sc1ccccn1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C16H10F3N3OS/c17-16(18,19)14-12(15(23)24-13-8-4-5-9-20-13)10-21-22(14)11-6-2-1-3-7-11/h1-10H
InChIKeyIXUPUIPDDCNAGC-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.22
Rot. Bonds3

About S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate

S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate (PubChem CID 2807995) has the molecular formula C16H10F3N3OS and a molecular weight of 349.34 g/mol. Its IUPAC name is S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
PubChem CID2807995
Molecular FormulaC16H10F3N3OS
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC NameS-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
SMILESO=C(Sc1ccccn1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C16H10F3N3OS/c17-16(18,19)14-12(15(23)24-13-8-4-5-9-20-13)10-21-22(14)11-6-2-1-3-7-11/h1-10H
InChIKeyIXUPUIPDDCNAGC-UHFFFAOYSA-N
XLogP4.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
The IUPAC name of S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate (CID 2807995) is S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate.
What is the SMILES notation for S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
The canonical SMILES for S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate is O=C(Sc1ccccn1)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
The InChIKey is IXUPUIPDDCNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3OS/c17-16(18,19)14-12(15(23)24-13-8-4-5-9-20-13)10-21-22(14)11-6-2-1-3-7-11/h1-10H.
What are the key properties of S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate has a molecular weight of 349.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate is sourced from PubChem (CID 2807995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).