[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C25H21N3O6 — CID 55374679

IUPAC[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1ccc(C2=NN(C(=O)COC(=O)c3ccc4c(c3)OCC(=O)N4)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H21N3O6/c1-15-4-6-16(7-5-15)19-12-20(21-3-2-10-32-21)28(27-19)24(30)14-34-25(31)17-8-9-18-22(11-17)33-13-23(29)26-18/h2-11,20H,12-14H2,1H3,(H,26,29)
InChIKeyREOUEIVBRYTDHW-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.45
Rot. Bonds5

About [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 55374679) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID55374679
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1ccc(C2=NN(C(=O)COC(=O)c3ccc4c(c3)OCC(=O)N4)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H21N3O6/c1-15-4-6-16(7-5-15)19-12-20(21-3-2-10-32-21)28(27-19)24(30)14-34-25(31)17-8-9-18-22(11-17)33-13-23(29)26-18/h2-11,20H,12-14H2,1H3,(H,26,29)
InChIKeyREOUEIVBRYTDHW-UHFFFAOYSA-N
XLogP3.45
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696350
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 26918087
[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-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 25340193
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-methylsulfanylbenzoate
CID 40798203
[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-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 25387516

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 55374679) is [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc4c(c3)OCC(=O)N4)C(c3ccco3)C2)cc1.
What is the InChIKey of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is REOUEIVBRYTDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-15-4-6-16(7-5-15)19-12-20(21-3-2-10-32-21)28(27-19)24(30)14-34-25(31)17-8-9-18-22(11-17)33-13-23(29)26-18/h2-11,20H,12-14H2,1H3,(H,26,29).
What are the key properties of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 55374679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).