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

C24H23N3O4 — CID 7664890

IUPAC1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone
SMILESCOc1ccccc1/C=N\OCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C24H23N3O4/c1-17-9-11-18(12-10-17)20-14-21(23-8-5-13-30-23)27(26-20)24(28)16-31-25-15-19-6-3-4-7-22(19)29-2/h3-13,15,21H,14,16H2,1-2H3/b25-15-/t21-/m1/s1
InChIKeyQLSOLACTGPVOES-QEMKNDADSA-N
MW417.47 g/mol
LogP4.33
Rot. Bonds7

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

1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone (PubChem CID 7664890) 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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone
PubChem CID7664890
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone
SMILESCOc1ccccc1/C=N\OCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C24H23N3O4/c1-17-9-11-18(12-10-17)20-14-21(23-8-5-13-30-23)27(26-20)24(28)16-31-25-15-19-6-3-4-7-22(19)29-2/h3-13,15,21H,14,16H2,1-2H3/b25-15-/t21-/m1/s1
InChIKeyQLSOLACTGPVOES-QEMKNDADSA-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
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
CID 7919124
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-(2-methoxyphenoxy)ethanone
CID 7834430
2-[(Z)-(3-fluorophenyl)methylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7704833
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18281120
[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860701
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696350
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7777998

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone (CID 7664890) is 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone is COc1ccccc1/C=N\OCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1.
What is the InChIKey of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone?
The InChIKey is QLSOLACTGPVOES-QEMKNDADSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-17-9-11-18(12-10-17)20-14-21(23-8-5-13-30-23)27(26-20)24(28)16-31-25-15-19-6-3-4-7-22(19)29-2/h3-13,15,21H,14,16H2,1-2H3/b25-15-/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone?
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 7664890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).