[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C21H19N3O5 — CID 18199692

IUPAC[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1ccc(C2=NN(C(=O)COC(=O)c3cc(C)no3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H19N3O5/c1-13-5-7-15(8-6-13)16-11-17(18-4-3-9-27-18)24(22-16)20(25)12-28-21(26)19-10-14(2)23-29-19/h3-10,17H,11-12H2,1-2H3
InChIKeyWKECIUNJPOHEHX-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.42
Rot. Bonds5

About [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 18199692) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID18199692
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1ccc(C2=NN(C(=O)COC(=O)c3cc(C)no3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H19N3O5/c1-13-5-7-15(8-6-13)16-11-17(18-4-3-9-27-18)24(22-16)20(25)12-28-21(26)19-10-14(2)23-29-19/h3-10,17H,11-12H2,1-2H3
InChIKeyWKECIUNJPOHEHX-UHFFFAOYSA-N
XLogP3.42
TPSA98.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
[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] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646463
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 41179850
[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860701
[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-[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)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 41101784
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 40955234
[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

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-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 18199692) is [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1ccc(C2=NN(C(=O)COC(=O)c3cc(C)no3)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-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is WKECIUNJPOHEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-5-7-15(8-6-13)16-11-17(18-4-3-9-27-18)24(22-16)20(25)12-28-21(26)19-10-14(2)23-29-19/h3-10,17H,11-12H2,1-2H3.
What are the key properties of [2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 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-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 18199692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).