2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone

C22H15F6N5OS — CID 159666646

IUPAC2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(CC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C22H15F6N5OS/c1-12(15-6-5-14(21(23,24)25)9-16(15)22(26,27)28)33-11-13(10-30-33)8-18(34)20-32-31-19(35-20)17-4-2-3-7-29-17/h2-7,9-12H,8H2,1H3
InChIKeyPSPIIBNBPJEKPI-UHFFFAOYSA-N
MW511.45 g/mol
LogP5.87
Rot. Bonds6

About 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone

2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone (PubChem CID 159666646) has the molecular formula C22H15F6N5OS and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
PubChem CID159666646
Molecular FormulaC22H15F6N5OS
Molecular Weight511.45 g/mol
Exact Mass511.09
IUPAC Name2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(CC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C22H15F6N5OS/c1-12(15-6-5-14(21(23,24)25)9-16(15)22(26,27)28)33-11-13(10-30-33)8-18(34)20-32-31-19(35-20)17-4-2-3-7-29-17/h2-7,9-12H,8H2,1H3
InChIKeyPSPIIBNBPJEKPI-UHFFFAOYSA-N
XLogP5.87
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 147900880
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 147900882
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 152797761
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 152797762
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 153226630
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 153285845
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 147900881
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 148951882
N-[1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 149446331
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 153226629
2-[2-[1-[1-[2,4-Bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]ethynyl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 156248091
2-[(Z)-2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]ethenyl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 156248102

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
The IUPAC name of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone (CID 159666646) is 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone.
What is the SMILES notation for 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
The canonical SMILES for 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone is CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(CC(=O)c2nnc(-c3ccccn3)s2)cn1.
What is the InChIKey of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
The InChIKey is PSPIIBNBPJEKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5OS/c1-12(15-6-5-14(21(23,24)25)9-16(15)22(26,27)28)33-11-13(10-30-33)8-18(34)20-32-31-19(35-20)17-4-2-3-7-29-17/h2-7,9-12H,8H2,1H3.
What are the key properties of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone?
2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone has a molecular weight of 511.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 159666646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).