(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol

C22H31FN2O6 — CID 142139353

IUPAC(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol
SMILESCCC1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H31FN2O6/c1-6-16-18(26)19(27)20(28)22(30-16)31-21-14(12(4)25(24-21)11(2)3)9-13-7-8-17(29-5)15(23)10-13/h7-8,10-11,16,18-20,22,26-28H,6,9H2,1-5H3/t16?,18-,19+,20-,22+/m1/s1
InChIKeyNDQSZCQSROSTMY-JZLTWYBRSA-N
MW438.50 g/mol
LogP2.11
Rot. Bonds7

About (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol

(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol (PubChem CID 142139353) has the molecular formula C22H31FN2O6 and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol
PubChem CID142139353
Molecular FormulaC22H31FN2O6
Molecular Weight438.50 g/mol
Exact Mass438.22
IUPAC Name(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol
SMILESCCC1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H31FN2O6/c1-6-16-18(26)19(27)20(28)22(30-16)31-21-14(12(4)25(24-21)11(2)3)9-13-7-8-17(29-5)15(23)10-13/h7-8,10-11,16,18-20,22,26-28H,6,9H2,1-5H3/t16?,18-,19+,20-,22+/m1/s1
InChIKeyNDQSZCQSROSTMY-JZLTWYBRSA-N
XLogP2.11
TPSA106.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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
(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
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate;methyl carbonochloridate
CID 159348821
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
(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
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984374
propan-2-yl [(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
CID 23543161
(2S,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;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide
CID 167712761
(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86648925

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol (CID 142139353) is (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol is CCC1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is NDQSZCQSROSTMY-JZLTWYBRSA-N. The full InChI is InChI=1S/C22H31FN2O6/c1-6-16-18(26)19(27)20(28)22(30-16)31-21-14(12(4)25(24-21)11(2)3)9-13-7-8-17(29-5)15(23)10-13/h7-8,10-11,16,18-20,22,26-28H,6,9H2,1-5H3/t16?,18-,19+,20-,22+/m1/s1.
What are the key properties of (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol?
(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 438.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 142139353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).