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

C12H13F3N2O3 — CID 2916752

IUPAC[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCCC1=NN(C(=O)c2ccc(C)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3/c1-3-8-6-11(19,12(13,14)15)17(16-8)10(18)9-5-4-7(2)20-9/h4-5,19H,3,6H2,1-2H3
InChIKeyJPKOKQAIFPJJRK-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.45
Rot. Bonds2

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

[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 2916752) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID2916752
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCCC1=NN(C(=O)c2ccc(C)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3/c1-3-8-6-11(19,12(13,14)15)17(16-8)10(18)9-5-4-7(2)20-9/h4-5,19H,3,6H2,1-2H3
InChIKeyJPKOKQAIFPJJRK-UHFFFAOYSA-N
XLogP2.45
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 4135632
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 5082977
3-(3-methoxyphenyl)-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916647
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147040
furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3148327
2-Furanyl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 3148328
furan-2-yl-[3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 3152056
3-methyl-1-(5-methyl-2-furoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884786
furan-2-yl-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147055
[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147059
1-(5-Methylfuran-2-carbonyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3147344
(5-Hydroxy-3-isobutyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-(5-methyl-fura
CID 4258900

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (CID 2916752) is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is CCC1=NN(C(=O)c2ccc(C)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is JPKOKQAIFPJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-3-8-6-11(19,12(13,14)15)17(16-8)10(18)9-5-4-7(2)20-9/h4-5,19H,3,6H2,1-2H3.
What are the key properties of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 290.24 g/mol, XLogP of 2.45, 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]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 2916752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).