N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

C25H18F3N3O2S — CID 4122287

IUPACN-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O2S/c26-25(27,28)17-6-4-5-16(13-17)24(32)29-23-21-14-34-15-22(21)30-31(23)18-9-11-20(12-10-18)33-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,29,32)
InChIKeyDEWCBSGDBJVTAY-UHFFFAOYSA-N
MW481.50 g/mol
LogP6.68
Rot. Bonds5

About N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 4122287) has the molecular formula C25H18F3N3O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID4122287
Molecular FormulaC25H18F3N3O2S
Molecular Weight481.50 g/mol
Exact Mass481.11
IUPAC NameN-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O2S/c26-25(27,28)17-6-4-5-16(13-17)24(32)29-23-21-14-34-15-22(21)30-31(23)18-9-11-20(12-10-18)33-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,29,32)
InChIKeyDEWCBSGDBJVTAY-UHFFFAOYSA-N
XLogP6.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N-(5-oxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160308
4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160339
4-isopropoxy-N-[2-(4-methylphenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160486
(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
CID 6011596
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 11647509
4-ethoxy-N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160378
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide
CID 5078795
(E)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 1527403
N-(2-(4-methoxyphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-(m-tolyl)acetamide
CID 2160236
N-(2-(2,3-dimethylphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide
CID 2160380
2-chloro-6-fluoro-N-(2-(4-methoxyphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzamide
CID 2160412
2,6-difluoro-N-(2-(4-methoxyphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzamide
CID 3305094

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (CID 4122287) is N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is DEWCBSGDBJVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2S/c26-25(27,28)17-6-4-5-16(13-17)24(32)29-23-21-14-34-15-22(21)30-31(23)18-9-11-20(12-10-18)33-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,29,32).
What are the key properties of N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 481.50 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).