5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol

C23H27F3N2O6 — CID 163664421

IUPAC5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol
SMILESCCc1ccc(Cc2c(OC3(O)COC(CO)C4OC43O)nn(C3CCC3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O6/c1-2-13-6-8-14(9-7-13)10-16-18(23(24,25)26)28(15-4-3-5-15)27-20(16)34-21(30)12-32-17(11-29)19-22(21,31)33-19/h6-9,15,17,19,29-31H,2-5,10-12H2,1H3
InChIKeyIXEJKMRLCFFFME-UHFFFAOYSA-N
MW484.47 g/mol
LogP2.33
Rot. Bonds7

About 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol

5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol (PubChem CID 163664421) has the molecular formula C23H27F3N2O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol.

Molecular Properties

Compound Name5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol
PubChem CID163664421
Molecular FormulaC23H27F3N2O6
Molecular Weight484.47 g/mol
Exact Mass484.18
IUPAC Name5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol
SMILESCCc1ccc(Cc2c(OC3(O)COC(CO)C4OC43O)nn(C3CCC3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O6/c1-2-13-6-8-14(9-7-13)10-16-18(23(24,25)26)28(15-4-3-5-15)27-20(16)34-21(30)12-32-17(11-29)19-22(21,31)33-19/h6-9,15,17,19,29-31H,2-5,10-12H2,1H3
InChIKeyIXEJKMRLCFFFME-UHFFFAOYSA-N
XLogP2.33
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 162657720
methyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
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ethyl ((3,4,5-trihydroxy-6-((4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl) carbonate
CID 22016617

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol?
The IUPAC name of 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol (CID 163664421) is 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol.
What is the SMILES notation for 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol?
The canonical SMILES for 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol is CCc1ccc(Cc2c(OC3(O)COC(CO)C4OC43O)nn(C3CCC3)c2C(F)(F)F)cc1.
What is the InChIKey of 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol?
The InChIKey is IXEJKMRLCFFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O6/c1-2-13-6-8-14(9-7-13)10-16-18(23(24,25)26)28(15-4-3-5-15)27-20(16)34-21(30)12-32-17(11-29)19-22(21,31)33-19/h6-9,15,17,19,29-31H,2-5,10-12H2,1H3.
What are the key properties of 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol?
5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol has a molecular weight of 484.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-5,6-diol is sourced from PubChem (CID 163664421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).