[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C27H19N3O6 — CID 55394305

IUPAC[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C27H19N3O6/c31-25(30-22(24-9-5-13-34-24)15-21(28-30)23-8-4-12-33-23)16-35-27(32)18-10-11-20-19(14-18)26(36-29-20)17-6-2-1-3-7-17/h1-14,22H,15-16H2
InChIKeyVYVFSCXTFLFZTB-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.22
Rot. Bonds6

About [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 55394305) has the molecular formula C27H19N3O6 and a molecular weight of 481.46 g/mol. Its IUPAC name is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID55394305
Molecular FormulaC27H19N3O6
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C27H19N3O6/c31-25(30-22(24-9-5-13-34-24)15-21(28-30)23-8-4-12-33-23)16-35-27(32)18-10-11-20-19(14-18)26(36-29-20)17-6-2-1-3-7-17/h1-14,22H,15-16H2
InChIKeyVYVFSCXTFLFZTB-UHFFFAOYSA-N
XLogP5.22
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 55375837
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55357991
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 4273295
[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-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 43015645
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 55357701
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55356429
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 55394305) is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is O=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is VYVFSCXTFLFZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O6/c31-25(30-22(24-9-5-13-34-24)15-21(28-30)23-8-4-12-33-23)16-35-27(32)18-10-11-20-19(14-18)26(36-29-20)17-6-2-1-3-7-17/h1-14,22H,15-16H2.
What are the key properties of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 55394305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).