1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone

C24H23N3O4 — CID 7919124

IUPAC1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
SMILESCOc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H23N3O4/c1-17-6-3-4-7-19(17)15-25-31-16-24(28)27-22(23-8-5-13-30-23)14-21(26-27)18-9-11-20(29-2)12-10-18/h3-13,15,22H,14,16H2,1-2H3/b25-15-/t22-/m1/s1
InChIKeyJJAUEMVBPIHBFM-OOEUXUOGSA-N
MW417.47 g/mol
LogP4.33
Rot. Bonds7

About 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone

1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone (PubChem CID 7919124) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
PubChem CID7919124
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
SMILESCOc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H23N3O4/c1-17-6-3-4-7-19(17)15-25-31-16-24(28)27-22(23-8-5-13-30-23)14-21(26-27)18-9-11-20(29-2)12-10-18/h3-13,15,22H,14,16H2,1-2H3/b25-15-/t22-/m1/s1
InChIKeyJJAUEMVBPIHBFM-OOEUXUOGSA-N
XLogP4.33
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
CID 7919122
2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7644232
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone
CID 7664890
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18281120
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
2-(3,4-dimethylphenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18208234
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696350
2-[(Z)-(3-fluorophenyl)methylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7704833
2-(4-acetylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7763879
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020191
4-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 7931449

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone (CID 7919124) is 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone is COc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3C)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
The InChIKey is JJAUEMVBPIHBFM-OOEUXUOGSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-17-6-3-4-7-19(17)15-25-31-16-24(28)27-22(23-8-5-13-30-23)14-21(26-27)18-9-11-20(29-2)12-10-18/h3-13,15,22H,14,16H2,1-2H3/b25-15-/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone has a molecular weight of 417.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 7919124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).