[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C25H23N3O8 — CID 41101784

IUPAC[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H23N3O8/c1-15-6-8-16(9-7-15)18-12-20(21-5-4-10-35-21)27(26-18)24(29)14-36-25(30)17-11-22(33-2)23(34-3)13-19(17)28(31)32/h4-11,13,20H,12,14H2,1-3H3/t20-/m0/s1
InChIKeyZMGOQHUNINLTGY-FQEVSTJZSA-N
MW493.47 g/mol
LogP4.05
Rot. Bonds8

About [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 41101784) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID41101784
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H23N3O8/c1-15-6-8-16(9-7-15)18-12-20(21-5-4-10-35-21)27(26-18)24(29)14-36-25(30)17-11-22(33-2)23(34-3)13-19(17)28(31)32/h4-11,13,20H,12,14H2,1-3H3/t20-/m0/s1
InChIKeyZMGOQHUNINLTGY-FQEVSTJZSA-N
XLogP4.05
TPSA133.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518440
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529522
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
[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-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40809738
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 7834430
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 41179850
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 18199692
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 43015645
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 41101784) is [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is ZMGOQHUNINLTGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-15-6-8-16(9-7-15)18-12-20(21-5-4-10-35-21)27(26-18)24(29)14-36-25(30)17-11-22(33-2)23(34-3)13-19(17)28(31)32/h4-11,13,20H,12,14H2,1-3H3/t20-/m0/s1.
What are the key properties of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 493.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 41101784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).