S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate

C16H15F3N2OS — CID 19599108

IUPACS-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Sc1cc(C2CC2)nn1C
InChIInChI=1S/C16H15F3N2OS/c1-9-7-11(16(17,18)19)5-6-12(9)15(22)23-14-8-13(10-3-4-10)20-21(14)2/h5-8,10H,3-4H2,1-2H3
InChIKeyWDNVZRGBWUHEKL-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.56
Rot. Bonds3

About S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate

S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate (PubChem CID 19599108) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate
PubChem CID19599108
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC NameS-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Sc1cc(C2CC2)nn1C
InChIInChI=1S/C16H15F3N2OS/c1-9-7-11(16(17,18)19)5-6-12(9)15(22)23-14-8-13(10-3-4-10)20-21(14)2/h5-8,10H,3-4H2,1-2H3
InChIKeyWDNVZRGBWUHEKL-UHFFFAOYSA-N
XLogP4.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate 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-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate (CID 19599108) is S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate is Cc1cc(C(F)(F)F)ccc1C(=O)Sc1cc(C2CC2)nn1C.
What is the InChIKey of S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate?
The InChIKey is WDNVZRGBWUHEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-9-7-11(16(17,18)19)5-6-12(9)15(22)23-14-8-13(10-3-4-10)20-21(14)2/h5-8,10H,3-4H2,1-2H3.
What are the key properties of S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate?
S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate has a molecular weight of 340.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methyl-4-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 19599108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).