N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane

C20H28Cl2F3N3O2S — CID 142056585

IUPACN-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane
SMILESCC.CC.CC.CC(=O)Nc1c2c(nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)CS(=O)C2
InChIInChI=1S/C14H10Cl2F3N3O2S.3C2H6/c1-6(23)20-13-8-4-25(24)5-11(8)21-22(13)12-9(15)2-7(3-10(12)16)14(17,18)19;3*1-2/h2-3H,4-5H2,1H3,(H,20,23);3*1-2H3
InChIKeyAPHYETXKKQLFPK-UHFFFAOYSA-N
MW502.43 g/mol
LogP7.00
Rot. Bonds2

About N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane

N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane (PubChem CID 142056585) has the molecular formula C20H28Cl2F3N3O2S and a molecular weight of 502.43 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane
PubChem CID142056585
Molecular FormulaC20H28Cl2F3N3O2S
Molecular Weight502.43 g/mol
Exact Mass501.12
IUPAC NameN-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane
SMILESCC.CC.CC.CC(=O)Nc1c2c(nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)CS(=O)C2
InChIInChI=1S/C14H10Cl2F3N3O2S.3C2H6/c1-6(23)20-13-8-4-25(24)5-11(8)21-22(13)12-9(15)2-7(3-10(12)16)14(17,18)19;3*1-2/h2-3H,4-5H2,1H3,(H,20,23);3*1-2H3
InChIKeyAPHYETXKKQLFPK-UHFFFAOYSA-N
XLogP7.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-oxo-2-propan-2-yl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 59050143
2,4-dichloro-N-[(5S)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 41060093
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole
CID 59050184
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
CID 2160279
4-tert-butyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863902
N-[(5R)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 11877606
N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 11863777
N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide
CID 23018155
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide
CID 13127610
3,5-dimethoxy-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883784
N-[(5R)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
CID 11877657

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane?
The IUPAC name of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane (CID 142056585) is N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane.
What is the SMILES notation for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane?
The canonical SMILES for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane is CC.CC.CC.CC(=O)Nc1c2c(nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)CS(=O)C2.
What is the InChIKey of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane?
The InChIKey is APHYETXKKQLFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O2S.3C2H6/c1-6(23)20-13-8-4-25(24)5-11(8)21-22(13)12-9(15)2-7(3-10(12)16)14(17,18)19;3*1-2/h2-3H,4-5H2,1H3,(H,20,23);3*1-2H3.
What are the key properties of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane?
N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane has a molecular weight of 502.43 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide;ethane is sourced from PubChem (CID 142056585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).