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

C24H23N3O3 — CID 7919122

IUPAC1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
SMILESCc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H23N3O3/c1-17-9-11-19(12-10-17)21-14-22(23-8-5-13-29-23)27(26-21)24(28)16-30-25-15-20-7-4-3-6-18(20)2/h3-13,15,22H,14,16H2,1-2H3/b25-15-/t22-/m1/s1
InChIKeyUFNWISLTDOQEKZ-OOEUXUOGSA-N
MW401.47 g/mol
LogP4.62
Rot. Bonds6

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

1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone (PubChem CID 7919122) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
PubChem CID7919122
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
SMILESCc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H23N3O3/c1-17-9-11-19(12-10-17)21-14-22(23-8-5-13-29-23)27(26-21)24(28)16-30-25-15-20-7-4-3-6-18(20)2/h3-13,15,22H,14,16H2,1-2H3/b25-15-/t22-/m1/s1
InChIKeyUFNWISLTDOQEKZ-OOEUXUOGSA-N
XLogP4.62
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
CID 7919124
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyethanone
CID 7664890
2-[(Z)-(3-fluorophenyl)methylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7704833
2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7644232
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
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 7834430
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7777998
[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 851183
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
2-cyclopentylsulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7398239

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-methylphenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone (CID 7919122) is 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone is Cc1ccc(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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
The InChIKey is UFNWISLTDOQEKZ-OOEUXUOGSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-9-11-19(12-10-17)21-14-22(23-8-5-13-29-23)27(26-21)24(28)16-30-25-15-20-7-4-3-6-18(20)2/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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone?
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone has a molecular weight of 401.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylphenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 7919122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).