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

C14H17F3N2O3 — CID 3148327

IUPACfuran-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)CCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O3/c1-9(2)5-6-10-8-13(21,14(15,16)17)19(18-10)12(20)11-4-3-7-22-11/h3-4,7,9,21H,5-6,8H2,1-2H3
InChIKeyCTUARXDNOORRAW-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.17
Rot. Bonds4

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

furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3148327) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3148327
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Namefuran-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)CCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O3/c1-9(2)5-6-10-8-13(21,14(15,16)17)19(18-10)12(20)11-4-3-7-22-11/h3-4,7,9,21H,5-6,8H2,1-2H3
InChIKeyCTUARXDNOORRAW-UHFFFAOYSA-N
XLogP3.17
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.17
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
[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
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 furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3148327) is furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)CCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1.
What is the InChIKey of furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is CTUARXDNOORRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9(2)5-6-10-8-13(21,14(15,16)17)19(18-10)12(20)11-4-3-7-22-11/h3-4,7,9,21H,5-6,8H2,1-2H3.
What are the key properties of furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 318.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).