[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone

C11H11F3N2O2S — CID 2991300

IUPAC[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCCC1=NN(C(=O)c2cccs2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H11F3N2O2S/c1-2-7-6-10(18,11(12,13)14)16(15-7)9(17)8-4-3-5-19-8/h3-5,18H,2,6H2,1H3
InChIKeyKMIYQUNIILCXJW-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.61
Rot. Bonds2

About [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone

[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2991300) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2991300
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCCC1=NN(C(=O)c2cccs2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H11F3N2O2S/c1-2-7-6-10(18,11(12,13)14)16(15-7)9(17)8-4-3-5-19-8/h3-5,18H,2,6H2,1H3
InChIKeyKMIYQUNIILCXJW-UHFFFAOYSA-N
XLogP2.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethylthiophen-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4368064
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][5-(propan-2-yl)thiophen-3-yl]methanone
CID 5063119
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylthiophen-3-yl)methanone
CID 5070161
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
CID 2988100
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](5-methylthiophen-3-yl)methanone
CID 4191427
[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl][5-(propan-2-yl)thiophen-3-yl]methanone
CID 3576402
3-cyclopropyl-1-(2-thienylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2986826
2-(2-thienylcarbonyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
CID 2992102
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](5-ethylthiophen-3-yl)methanone
CID 4247136
[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](5-methylthiophen-3-yl)methanone
CID 4258160
3-Phenyl-1-(thiophene-2-carbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 2990794
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](5-ethylthiophen-3-yl)methanone
CID 3613511

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone (CID 2991300) is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone is CCC1=NN(C(=O)c2cccs2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KMIYQUNIILCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c1-2-7-6-10(18,11(12,13)14)16(15-7)9(17)8-4-3-5-19-8/h3-5,18H,2,6H2,1H3.
What are the key properties of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 292.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2991300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).