2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate

C14H16N2O4 — CID 102403524

IUPAC2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC=NN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O4/c1-2-19-13(17)12-8-9-15-16(12)14(18)20-10-11-6-4-3-5-7-11/h3-7,9,12H,2,8,10H2,1H3/t12-/m0/s1
InChIKeyUFODNFBVYUYPFD-LBPRGKRZSA-N
MW276.29 g/mol
LogP1.95
Rot. Bonds4

About 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate (PubChem CID 102403524) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate
PubChem CID102403524
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC=NN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O4/c1-2-19-13(17)12-8-9-15-16(12)14(18)20-10-11-6-4-3-5-7-11/h3-7,9,12H,2,8,10H2,1H3/t12-/m0/s1
InChIKeyUFODNFBVYUYPFD-LBPRGKRZSA-N
XLogP1.95
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate (CID 102403524) is 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate is CCOC(=O)[C@@H]1CC=NN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate?
The InChIKey is UFODNFBVYUYPFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-19-13(17)12-8-9-15-16(12)14(18)20-10-11-6-4-3-5-7-11/h3-7,9,12H,2,8,10H2,1H3/t12-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate is sourced from PubChem (CID 102403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).