2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C18H22ClFN2O5 — CID 59533885

IUPAC2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1c(Cc2ccc(Cl)cc2)c(OC2OC(CO)C(F)C(O)C2O)nn1C
InChIInChI=1S/C18H22ClFN2O5/c1-9-12(7-10-3-5-11(19)6-4-10)17(21-22(9)2)27-18-16(25)15(24)14(20)13(8-23)26-18/h3-6,13-16,18,23-25H,7-8H2,1-2H3
InChIKeyIXDONIMDSOIDEQ-UHFFFAOYSA-N
MW400.83 g/mol
LogP1.13
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 59533885) has the molecular formula C18H22ClFN2O5 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID59533885
Molecular FormulaC18H22ClFN2O5
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1c(Cc2ccc(Cl)cc2)c(OC2OC(CO)C(F)C(O)C2O)nn1C
InChIInChI=1S/C18H22ClFN2O5/c1-9-12(7-10-3-5-11(19)6-4-10)17(21-22(9)2)27-18-16(25)15(24)14(20)13(8-23)26-18/h3-6,13-16,18,23-25H,7-8H2,1-2H3
InChIKeyIXDONIMDSOIDEQ-UHFFFAOYSA-N
XLogP1.13
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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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
(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10222285
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10297005
(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87328169
2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
(2S,3R,4S,5S,6R)-2-[4-[(4-ethynylphenyl)methyl]-1-hexan-3-yl-5-methylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89204221
(2S,3R,4S,5S,6R)-2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11271394
(3R,5S,6R)-2-[4-[(4-cyclopropylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71029815
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-4-[[4-(2-methylprop-1-enyl)phenyl]methyl]-1-(oxolan-3-yl)pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 11442890
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 70904699
(2R,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67259312

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 59533885) is 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is Cc1c(Cc2ccc(Cl)cc2)c(OC2OC(CO)C(F)C(O)C2O)nn1C.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is IXDONIMDSOIDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O5/c1-9-12(7-10-3-5-11(19)6-4-10)17(21-22(9)2)27-18-16(25)15(24)14(20)13(8-23)26-18/h3-6,13-16,18,23-25H,7-8H2,1-2H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 400.83 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 59533885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).