4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H21FN4OS — CID 23734181

About 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23734181) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23734181
• Molecular Formula: C23H21FN4OS
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.14
• IUPAC Name: 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: C=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C23H21FN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23-
• InChIKey: NQQPLHFJBZDVOP-BZZOAKBMSA-N
• XLogP: 4.57
• TPSA: 44.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23734181) is 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is C=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is NQQPLHFJBZDVOP-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23-.

What are the key properties of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 420.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).