2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one

C30H21N5O3S — CID 166606946

About 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one

2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one (PubChem CID 166606946) has the molecular formula C30H21N5O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one
• PubChem CID: 166606946
• Molecular Formula: C30H21N5O3S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1c1ccccn1
• InChI: InChI=1S/C30H21N5O3S/c36-29-26(19-21-10-9-15-24(18-21)35(37)38)39-30(34(29)27-16-7-8-17-31-27)25-20-33(23-13-5-2-6-14-23)32-28(25)22-11-3-1-4-12-22/h1-20,30H
• InChIKey: LXDDGTSFBITKNR-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 94.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one (CID 166606946) is 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1c1ccccn1.

What is the InChIKey of 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one?

The InChIKey is LXDDGTSFBITKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O3S/c36-29-26(19-21-10-9-15-24(18-21)35(37)38)39-30(34(29)27-16-7-8-17-31-27)25-20-33(23-13-5-2-6-14-23)32-28(25)22-11-3-1-4-12-22/h1-20,30H.

What are the key properties of 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one?

2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one has a molecular weight of 531.60 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 166606946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).