(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H29ClN2O5 — CID 58596968

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(CC3CCC(n4cccn4)CC3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H29ClN2O5/c23-17-7-4-14(22-21(29)20(28)19(27)18(12-26)30-22)11-15(17)10-13-2-5-16(6-3-13)25-9-1-8-24-25/h1,4,7-9,11,13,16,18-22,26-29H,2-3,5-6,10,12H2/t13?,16?,18-,19-,20+,21-,22+/m1/s1
InChIKeyBAXVNIZUQBKGQU-GRRMPDNTSA-N
MW436.94 g/mol
LogP2.03
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58596968) has the molecular formula C22H29ClN2O5 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58596968
Molecular FormulaC22H29ClN2O5
Molecular Weight436.94 g/mol
Exact Mass436.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(CC3CCC(n4cccn4)CC3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H29ClN2O5/c23-17-7-4-14(22-21(29)20(28)19(27)18(12-26)30-22)11-15(17)10-13-2-5-16(6-3-13)25-9-1-8-24-25/h1,4,7-9,11,13,16,18-22,26-29H,2-3,5-6,10,12H2/t13?,16?,18-,19-,20+,21-,22+/m1/s1
InChIKeyBAXVNIZUQBKGQU-GRRMPDNTSA-N
XLogP2.03
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyrazol-1-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770820
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596991
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
2-[4-chloro-3-[(1-ethylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011483
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]imidazolidine-2,4-dione
CID 53468416
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66606997
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70887957
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58596968) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(CC3CCC(n4cccn4)CC3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BAXVNIZUQBKGQU-GRRMPDNTSA-N. The full InChI is InChI=1S/C22H29ClN2O5/c23-17-7-4-14(22-21(29)20(28)19(27)18(12-26)30-22)11-15(17)10-13-2-5-16(6-3-13)25-9-1-8-24-25/h1,4,7-9,11,13,16,18-22,26-29H,2-3,5-6,10,12H2/t13?,16?,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 436.94 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrazol-1-ylcyclohexyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58596968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).