(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

C46H63ClF2N4O16 — CID 159348821

About (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

(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 (PubChem CID 159348821) has the molecular formula C46H63ClF2N4O16 and a molecular weight of 1001.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159348821
• Molecular Formula: C46H63ClF2N4O16
• Molecular Weight: 1001.47 g/mol
• Exact Mass: 1000.39
• IUPAC Name: (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
• SMILES: COC(=O)Cl.COC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(C)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O.Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1F
• InChI: InChI=1S/C23H31FN2O8.C21H29FN2O6.C2H3ClO2/c1-11(2)26-13(4)15(8-14-7-6-12(3)16(24)9-14)21(25-26)34-22-20(29)19(28)18(27)17(33-22)10-32-23(30)31-5;1-10(2)24-12(4)14(7-13-6-5-11(3)15(22)8-13)20(23-24)30-21-19(28)18(27)17(26)16(9-25)29-21;1-5-2(3)4/h6-7,9,11,17-20,22,27-29H,8,10H2,1-5H3;5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3;1H3/t17-,18-,19+,20-,22+;16-,17-,18+,19-,21+;/m11./s1
• InChIKey: LHBKELYGPIDYMN-BFYIGOHGSA-N
• XLogP: 3.76
• TPSA: 276.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.47
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC(=O)Cl.COC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(C)c(F)c2)[C@H](O)[C@@H](O)[C@@H]1O.Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1F.

What is the InChIKey of (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?

The InChIKey is LHBKELYGPIDYMN-BFYIGOHGSA-N. The full InChI is InChI=1S/C23H31FN2O8.C21H29FN2O6.C2H3ClO2/c1-11(2)26-13(4)15(8-14-7-6-12(3)16(24)9-14)21(25-26)34-22-20(29)19(28)18(27)17(33-22)10-32-23(30)31-5;1-10(2)24-12(4)14(7-13-6-5-11(3)15(22)8-13)20(23-24)30-21-19(28)18(27)17(26)16(9-25)29-21;1-5-2(3)4/h6-7,9,11,17-20,22,27-29H,8,10H2,1-5H3;5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3;1H3/t17-,18-,19+,20-,22+;16-,17-,18+,19-,21+;/m11./s1.

What are the key properties of (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?

(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 has a molecular weight of 1001.47 g/mol, XLogP of 3.76, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159348821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).