[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

C22H28BrFN2O8 — CID 143401149

IUPAC[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(Br)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28BrFN2O8/c1-10(2)26-11(3)13(7-12-5-6-14(23)15(24)8-12)20(25-26)34-21-19(29)18(28)17(27)16(33-21)9-32-22(30)31-4/h5-6,8,10,16-19,21,27-29H,7,9H2,1-4H3/t16?,17-,18+,19-,21+/m1/s1
InChIKeyYUULSVNVJDEGBJ-PYEZFCHVSA-N
MW547.37 g/mol
LogP2.23
Rot. Bonds7

About [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 143401149) has the molecular formula C22H28BrFN2O8 and a molecular weight of 547.37 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
PubChem CID143401149
Molecular FormulaC22H28BrFN2O8
Molecular Weight547.37 g/mol
Exact Mass546.10
IUPAC Name[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(Br)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28BrFN2O8/c1-10(2)26-11(3)13(7-12-5-6-14(23)15(24)8-12)20(25-26)34-21-19(29)18(28)17(27)16(33-21)9-32-22(30)31-4/h5-6,8,10,16-19,21,27-29H,7,9H2,1-4H3/t16?,17-,18+,19-,21+/m1/s1
InChIKeyYUULSVNVJDEGBJ-PYEZFCHVSA-N
XLogP2.23
TPSA132.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The IUPAC name of [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (CID 143401149) is [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is COC(=O)OCC1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(Br)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The InChIKey is YUULSVNVJDEGBJ-PYEZFCHVSA-N. The full InChI is InChI=1S/C22H28BrFN2O8/c1-10(2)26-11(3)13(7-12-5-6-14(23)15(24)8-12)20(25-26)34-21-19(29)18(28)17(27)16(33-21)9-32-22(30)31-4/h5-6,8,10,16-19,21,27-29H,7,9H2,1-4H3/t16?,17-,18+,19-,21+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 547.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 143401149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).