3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate

C14H14N2O4 — CID 10956696

IUPAC3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2ccccc2)nn1C
InChIInChI=1S/C14H14N2O4/c1-16-12(14(18)19-2)8-11(15-16)13(17)20-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyVRIFMACSPKHGSG-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.56
Rot. Bonds4

About 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate

3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate (PubChem CID 10956696) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
PubChem CID10956696
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2ccccc2)nn1C
InChIInChI=1S/C14H14N2O4/c1-16-12(14(18)19-2)8-11(15-16)13(17)20-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyVRIFMACSPKHGSG-UHFFFAOYSA-N
XLogP1.56
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
CID 91757662
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
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
ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 169144581
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
3-ethyl-1-methyl-N-phenylmethoxypyrazole-5-carboxamide
CID 66120747
benzyl 2-methyl-5-phenylmethoxyindazole-3-carboxylate
CID 170357733
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate (CID 10956696) is 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OCc2ccccc2)nn1C.
What is the InChIKey of 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate?
The InChIKey is VRIFMACSPKHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16-12(14(18)19-2)8-11(15-16)13(17)20-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate?
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate is sourced from PubChem (CID 10956696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).