5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol

C17H22F2N2O5 — CID 163671801

IUPAC5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1[nH]nc(OC2OC(CO)C(F)C(O)C2O)c1CC1=CCCC=C1F
InChIInChI=1S/C17H22F2N2O5/c1-8-10(6-9-4-2-3-5-11(9)18)16(21-20-8)26-17-15(24)14(23)13(19)12(7-22)25-17/h4-5,12-15,17,22-24H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyJDEYXRPHDSNRHF-UHFFFAOYSA-N
MW372.37 g/mol
LogP0.99
Rot. Bonds5

About 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol

5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 163671801) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID163671801
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1[nH]nc(OC2OC(CO)C(F)C(O)C2O)c1CC1=CCCC=C1F
InChIInChI=1S/C17H22F2N2O5/c1-8-10(6-9-4-2-3-5-11(9)18)16(21-20-8)26-17-15(24)14(23)13(19)12(7-22)25-17/h4-5,12-15,17,22-24H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyJDEYXRPHDSNRHF-UHFFFAOYSA-N
XLogP0.99
TPSA107.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 142905629
5-fluoro-6-(hydroxymethyl)-2-[(5-methyl-1H-pyrazol-3-yl)oxy]oxane-3,4-diol
CID 91209426
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[[4-(2-methylpropyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 90808144
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 67337378
2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533885
N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
CID 58951997
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 71451518
[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate
CID 58952012
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
CID 163562835
(3R,4R,5S,6R)-2-ethoxy-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 15949155
(2S,3R,4S,5S,6R)-2-[[4-[(4-aminophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10453180

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol (CID 163671801) is 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol is Cc1[nH]nc(OC2OC(CO)C(F)C(O)C2O)c1CC1=CCCC=C1F.
What is the InChIKey of 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is JDEYXRPHDSNRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-8-10(6-9-4-2-3-5-11(9)18)16(21-20-8)26-17-15(24)14(23)13(19)12(7-22)25-17/h4-5,12-15,17,22-24H,2-3,6-7H2,1H3,(H,20,21).
What are the key properties of 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol?
5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 372.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 163671801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).