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

C13H15F3N2O3 — CID 3147040

IUPAC[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
SMILESCCCCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O3/c1-2-3-5-9-8-12(20,13(14,15)16)18(17-9)11(19)10-6-4-7-21-10/h4,6-7,20H,2-3,5,8H2,1H3
InChIKeyBAKNXGNQZCUCSC-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.92
Rot. Bonds4

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

[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone (PubChem CID 3147040) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
PubChem CID3147040
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone
SMILESCCCCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O3/c1-2-3-5-9-8-12(20,13(14,15)16)18(17-9)11(19)10-6-4-7-21-10/h4,6-7,20H,2-3,5,8H2,1H3
InChIKeyBAKNXGNQZCUCSC-UHFFFAOYSA-N
XLogP2.92
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
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-(3-methoxyphenyl)-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916647
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
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-(4-bromophenyl)-1-(2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4463586
Ethyl 4-(2-furoyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate
CID 565741
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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone (CID 3147040) is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone is CCCCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is BAKNXGNQZCUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-3-5-9-8-12(20,13(14,15)16)18(17-9)11(19)10-6-4-7-21-10/h4,6-7,20H,2-3,5,8H2,1H3.
What are the key properties of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone?
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 304.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3147040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).