3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate

C13H12N2O4 — CID 91757662

IUPAC3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2ccccc2)n[nH]1
InChIInChI=1S/C13H12N2O4/c1-18-12(16)10-7-11(15-14-10)13(17)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyIGIULYFGUNOFPG-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.55
Rot. Bonds4

About 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate

3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate (PubChem CID 91757662) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
PubChem CID91757662
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2ccccc2)n[nH]1
InChIInChI=1S/C13H12N2O4/c1-18-12(16)10-7-11(15-14-10)13(17)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyIGIULYFGUNOFPG-UHFFFAOYSA-N
XLogP1.55
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
CID 137425461
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate
CID 134840457
dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid
CID 158826111
5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid
CID 167742564
methyl 6-methyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58437486
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
methyl 6-oxo-2-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1H-pyrimidine-4-carboxylate
CID 135436062
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate (CID 91757662) is 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OCc2ccccc2)n[nH]1.
What is the InChIKey of 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate?
The InChIKey is IGIULYFGUNOFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-12(16)10-7-11(15-14-10)13(17)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate?
3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 91757662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).