2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione

C23H16N4O2S — CID 9072543

IUPAC2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C\c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H16N4O2S/c28-22-18-9-4-5-10-19(18)23(29)27(22)24-13-17-15-26(14-16-7-2-1-3-8-16)25-21(17)20-11-6-12-30-20/h1-13,15H,14H2/b24-13-
InChIKeyLCKCLCVJICZNNZ-CFRMEGHHSA-N
MW412.47 g/mol
LogP4.29
Rot. Bonds5

About 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione

2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione (PubChem CID 9072543) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione
PubChem CID9072543
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C\c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H16N4O2S/c28-22-18-9-4-5-10-19(18)23(29)27(22)24-13-17-15-26(14-16-7-2-1-3-8-16)25-21(17)20-11-6-12-30-20/h1-13,15H,14H2/b24-13-
InChIKeyLCKCLCVJICZNNZ-CFRMEGHHSA-N
XLogP4.29
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione with MolForge

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Related Compounds

(Z)-1-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 9058693
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-methylbenzamide
CID 9175314
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883635
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47006186
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176218
(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 41024221
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 46606686
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
CID 51531787

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione (CID 9072543) is 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/N=C\c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione?
The InChIKey is LCKCLCVJICZNNZ-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-22-18-9-4-5-10-19(18)23(29)27(22)24-13-17-15-26(14-16-7-2-1-3-8-16)25-21(17)20-11-6-12-30-20/h1-13,15H,14H2/b24-13-.
What are the key properties of 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione?
2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione has a molecular weight of 412.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 9072543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).