2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

C32H20FN5O4S — CID 2853635

IUPAC2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)CC3c3ccc(F)cc3)n2)c1
InChIInChI=1S/C32H20FN5O4S/c33-22-13-11-19(12-14-22)29-17-27(20-5-4-8-24(16-20)38(41)42)35-37(29)32-34-28(18-43-32)21-6-3-7-23(15-21)36-30(39)25-9-1-2-10-26(25)31(36)40/h1-16,18,29H,17H2
InChIKeyIFXXQWWGWVONDK-UHFFFAOYSA-N
MW589.61 g/mol
LogP7.01
Rot. Bonds6

About 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (PubChem CID 2853635) has the molecular formula C32H20FN5O4S and a molecular weight of 589.61 g/mol. Its IUPAC name is 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
PubChem CID2853635
Molecular FormulaC32H20FN5O4S
Molecular Weight589.61 g/mol
Exact Mass589.12
IUPAC Name2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)CC3c3ccc(F)cc3)n2)c1
InChIInChI=1S/C32H20FN5O4S/c33-22-13-11-19(12-14-22)29-17-27(20-5-4-8-24(16-20)38(41)42)35-37(29)32-34-28(18-43-32)21-6-3-7-23(15-21)36-30(39)25-9-1-2-10-26(25)31(36)40/h1-16,18,29H,17H2
InChIKeyIFXXQWWGWVONDK-UHFFFAOYSA-N
XLogP7.01
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 57.01
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-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (CID 2853635) is 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)CC3c3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
The InChIKey is IFXXQWWGWVONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN5O4S/c33-22-13-11-19(12-14-22)29-17-27(20-5-4-8-24(16-20)38(41)42)35-37(29)32-34-28(18-43-32)21-6-3-7-23(15-21)36-30(39)25-9-1-2-10-26(25)31(36)40/h1-16,18,29H,17H2.
What are the key properties of 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione has a molecular weight of 589.61 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 2853635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).