1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one

C22H23N5OS — CID 23821574

About 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 23821574) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• PubChem CID: 23821574
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• SMILES: Cc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1CCc1ccccn1
• InChI: InChI=1S/C22H23N5OS/c1-16-15-29-22(26(16)14-12-18-9-7-8-13-23-18)24-20-17(2)25(3)27(21(20)28)19-10-5-4-6-11-19/h4-11,13,15H,12,14H2,1-3H3/b24-22-
• InChIKey: YYRQDJIEPZVAIY-GYHWCHFESA-N
• XLogP: 3.53
• TPSA: 57.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 23821574) is 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is Cc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1CCc1ccccn1.

What is the InChIKey of 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

The InChIKey is YYRQDJIEPZVAIY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N5OS/c1-16-15-29-22(26(16)14-12-18-9-7-8-13-23-18)24-20-17(2)25(3)27(21(20)28)19-10-5-4-6-11-19/h4-11,13,15H,12,14H2,1-3H3/b24-22-.

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

1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 405.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[[4-methyl-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23821574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).