1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C26H24F3N3O2S — CID 156810247

IUPAC1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(-c3ccco3)sc2C1.CCn1cc(-c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C14H13NO2S.C12H11F3N2/c1-2-14(16)15-6-5-10-8-12(18-13(10)9-15)11-4-3-7-17-11;1-2-17-8-10(9-6-4-3-5-7-9)11(16-17)12(13,14)15/h2-4,7-8H,1,5-6,9H2;3-8H,2H2,1H3
InChIKeyIDULDJXSEAOLAI-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.67
Rot. Bonds4

About 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810247) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID156810247
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(-c3ccco3)sc2C1.CCn1cc(-c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C14H13NO2S.C12H11F3N2/c1-2-14(16)15-6-5-10-8-12(18-13(10)9-15)11-4-3-7-17-11;1-2-17-8-10(9-6-4-3-5-7-9)11(16-17)12(13,14)15/h2-4,7-8H,1,5-6,9H2;3-8H,2H2,1H3
InChIKeyIDULDJXSEAOLAI-UHFFFAOYSA-N
XLogP6.67
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675777
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
CID 42623616
N-(3-amino-4,4,4-trifluorobutyl)-4-(4-methoxy-6-phenylpyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide
CID 58386007
1-(4-Methoxyphenyl)-3-[3-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]prop-2-en-1-one
CID 69862524
N-{[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl}-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carboxamide
CID 118024515
4-(2-methylprop-1-enyl)-3-[5-[(E)-2-methyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enyl]thiophen-2-yl]-1-phenylpyrazole
CID 132204472
1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149906
1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170150175
2-[[2,4-difluoro-6-[(2-methylpyrazol-3-yl)methoxy]phenyl]methyl]-N,N-diethylthiophene-3-carboxamide
CID 176199602
5-[5-(Difluoromethoxy)pyrazolo[1,5-a]pyridin-6-yl]thiophene-2-carbaldehyde
CID 178133976
6-(Difluoromethyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280637
3-[(1-Ethyl-5-methylpyrazole-4-carbonyl)amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280883

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810247) is 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(-c3ccco3)sc2C1.CCn1cc(-c2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is IDULDJXSEAOLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.C12H11F3N2/c1-2-14(16)15-6-5-10-8-12(18-13(10)9-15)11-4-3-7-17-11;1-2-17-8-10(9-6-4-3-5-7-9)11(16-17)12(13,14)15/h2-4,7-8H,1,5-6,9H2;3-8H,2H2,1H3.
What are the key properties of 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 499.56 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).