[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate

C20H15N3O7 — CID 55357997

IUPAC[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O7/c24-19(12-30-20(25)13-5-1-2-6-15(13)23(26)27)22-16(18-8-4-10-29-18)11-14(21-22)17-7-3-9-28-17/h1-10,16H,11-12H2
InChIKeyODVCJSGANWMLBZ-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.32
Rot. Bonds6

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

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 55357997) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
PubChem CID55357997
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O7/c24-19(12-30-20(25)13-5-1-2-6-15(13)23(26)27)22-16(18-8-4-10-29-18)11-14(21-22)17-7-3-9-28-17/h1-10,16H,11-12H2
InChIKeyODVCJSGANWMLBZ-UHFFFAOYSA-N
XLogP3.32
TPSA128.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 55357701
2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 51173888
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 41101784
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 98415281
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 55375837
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 51183167
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40809738
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzamide
CID 51252650
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55356429
[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
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] 2-nitrobenzoate?
The IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate (CID 55357997) is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is ODVCJSGANWMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O7/c24-19(12-30-20(25)13-5-1-2-6-15(13)23(26)27)22-16(18-8-4-10-29-18)11-14(21-22)17-7-3-9-28-17/h1-10,16H,11-12H2.
What are the key properties of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 409.35 g/mol, XLogP of 3.32, 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] 2-nitrobenzoate is sourced from PubChem (CID 55357997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).