2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C21H14N4O7 — CID 46805546

IUPAC2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C21H14N4O7/c26-19(11-23-20(27)13-6-5-12(25(29)30)9-14(13)21(23)28)24-16(18-4-2-8-32-18)10-15(22-24)17-3-1-7-31-17/h1-9,16H,10-11H2
InChIKeyFQPIRWXZYYHJMM-UHFFFAOYSA-N
MW434.36 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 46805546) has the molecular formula C21H14N4O7 and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID46805546
Molecular FormulaC21H14N4O7
Molecular Weight434.36 g/mol
Exact Mass434.09
IUPAC Name2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C21H14N4O7/c26-19(11-23-20(27)13-6-5-12(25(29)30)9-14(13)21(23)28)24-16(18-4-2-8-32-18)10-15(22-24)17-3-1-7-31-17/h1-9,16H,10-11H2
InChIKeyFQPIRWXZYYHJMM-UHFFFAOYSA-N
XLogP2.75
TPSA139.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.75
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 55357701
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 7890236
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 51183167
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3,5-difluoroanilino)ethanone
CID 35811357
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 47007073
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 39744017
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2,3-dihydroindol-1-yl)ethanone
CID 9299094

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 46805546) is 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1N=C(c2ccco2)CC1c1ccco1.
What is the InChIKey of 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is FQPIRWXZYYHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O7/c26-19(11-23-20(27)13-6-5-12(25(29)30)9-14(13)21(23)28)24-16(18-4-2-8-32-18)10-15(22-24)17-3-1-7-31-17/h1-9,16H,10-11H2.
What are the key properties of 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 434.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 46805546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).