furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone

C14H15F3N2O3 — CID 3148328

IUPACfuran-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
SMILESO=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)9-5-2-1-3-6-10(9)18-19(13)12(20)11-7-4-8-22-11/h4,7-9,21H,1-3,5-6H2
InChIKeyMLZOQSJEXLROFX-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.92
Rot. Bonds1

About furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone

furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone (PubChem CID 3148328) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
PubChem CID3148328
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namefuran-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
SMILESO=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)9-5-2-1-3-6-10(9)18-19(13)12(20)11-7-4-8-22-11/h4,7-9,21H,1-3,5-6H2
InChIKeyMLZOQSJEXLROFX-UHFFFAOYSA-N
XLogP2.92
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

furan-2-yl-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 3326515
furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147093
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 3147040
1-(2-furoyl)-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3147107
furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3148327
furan-2-yl-[3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 3152056
3-(4-bromophenyl)-1-(2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4463586
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
3-(4-chlorophenyl)-1-(2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3352684
(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 furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone?
The IUPAC name of furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone (CID 3148328) is furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone.
What is the SMILES notation for furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone?
The canonical SMILES for furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone is O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F.
What is the InChIKey of furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone?
The InChIKey is MLZOQSJEXLROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)9-5-2-1-3-6-10(9)18-19(13)12(20)11-7-4-8-22-11/h4,7-9,21H,1-3,5-6H2.
What are the key properties of furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone?
furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone has a molecular weight of 316.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone is sourced from PubChem (CID 3148328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).