5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate

C19H24N2O6 — CID 11176331

IUPAC5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)C1=NN(c2ccc(C)cc2)[C@H](C(=O)OCC)C1
InChIInChI=1S/C19H24N2O6/c1-5-25-17(22)13(4)27-18(23)15-11-16(19(24)26-6-2)21(20-15)14-9-7-12(3)8-10-14/h7-10,13,16H,5-6,11H2,1-4H3/t13-,16-/m0/s1
InChIKeyFIPONXCEKHUYGR-BBRMVZONSA-N
MW376.41 g/mol
LogP1.99
Rot. Bonds7

About 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate

5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 11176331) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID11176331
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)C1=NN(c2ccc(C)cc2)[C@H](C(=O)OCC)C1
InChIInChI=1S/C19H24N2O6/c1-5-25-17(22)13(4)27-18(23)15-11-16(19(24)26-6-2)21(20-15)14-9-7-12(3)8-10-14/h7-10,13,16H,5-6,11H2,1-4H3/t13-,16-/m0/s1
InChIKeyFIPONXCEKHUYGR-BBRMVZONSA-N
XLogP1.99
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate (CID 11176331) is 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate is CCOC(=O)[C@H](C)OC(=O)C1=NN(c2ccc(C)cc2)[C@H](C(=O)OCC)C1.
What is the InChIKey of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is FIPONXCEKHUYGR-BBRMVZONSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-5-25-17(22)13(4)27-18(23)15-11-16(19(24)26-6-2)21(20-15)14-9-7-12(3)8-10-14/h7-10,13,16H,5-6,11H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 11176331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).