4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate

C18H22N2O8 — CID 122436278

IUPAC4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CCn1cccn1)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H22N2O8/c1-25-15(21)4-6-17(23)27-12-14(8-11-20-10-3-9-19-20)13-28-18(24)7-5-16(22)26-2/h3-7,9-10,14H,8,11-13H2,1-2H3/b6-4+,7-5+
InChIKeyFUXLFCSLWXZJHA-YDFGWWAZSA-N
MW394.38 g/mol
LogP0.43
Rot. Bonds11

About 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122436278) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122436278
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CCn1cccn1)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H22N2O8/c1-25-15(21)4-6-17(23)27-12-14(8-11-20-10-3-9-19-20)13-28-18(24)7-5-16(22)26-2/h3-7,9-10,14H,8,11-13H2,1-2H3/b6-4+,7-5+
InChIKeyFUXLFCSLWXZJHA-YDFGWWAZSA-N
XLogP0.43
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
CID 123418072
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 63040313
(2S)-1-methoxy-4-pyrazol-1-ylbutan-2-ol
CID 134462752
ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 55144911
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664308
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
4-O-(2-hydroxy-3-imidazol-1-yl-3-oxopropyl) 1-O-methyl (E)-but-2-enedioate
CID 122667260
2-(propylamino)-4-pyrazol-1-ylbutanamide
CID 63039561
1-pyrazol-1-ylpentan-3-amine
CID 130305339
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate (CID 122436278) is 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(CCn1cccn1)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is FUXLFCSLWXZJHA-YDFGWWAZSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-25-15(21)4-6-17(23)27-12-14(8-11-20-10-3-9-19-20)13-28-18(24)7-5-16(22)26-2/h3-7,9-10,14H,8,11-13H2,1-2H3/b6-4+,7-5+.
What are the key properties of 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 394.38 g/mol, XLogP of 0.43, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122436278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).