1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate

C10H12N2O4 — CID 123418072

IUPAC1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1cccn1
InChIInChI=1S/C10H12N2O4/c1-15-9(13)3-4-10(14)16-8-7-12-6-2-5-11-12/h2-6H,7-8H2,1H3
InChIKeyRIYGSJIGOVHROG-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.16
Rot. Bonds5

About 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate

1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate (PubChem CID 123418072) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
PubChem CID123418072
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1cccn1
InChIInChI=1S/C10H12N2O4/c1-15-9(13)3-4-10(14)16-8-7-12-6-2-5-11-12/h2-6H,7-8H2,1H3
InChIKeyRIYGSJIGOVHROG-UHFFFAOYSA-N
XLogP0.16
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122436278
4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471453
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664308
2-pyrazol-1-ylethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55995145
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 63040313
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123419793
2,6-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 35525598
2-hydroxyethyl 3-pyrazol-1-ylpropanoate
CID 54088035

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate (CID 123418072) is 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate is COC(=O)C=CC(=O)OCCn1cccn1.
What is the InChIKey of 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate?
The InChIKey is RIYGSJIGOVHROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-15-9(13)3-4-10(14)16-8-7-12-6-2-5-11-12/h2-6H,7-8H2,1H3.
What are the key properties of 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate?
1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate has a molecular weight of 224.22 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate is sourced from PubChem (CID 123418072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).