3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

C23H29ClN4O2S — CID 76878765

About 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 76878765) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 76878765
• Molecular Formula: C23H29ClN4O2S
• Molecular Weight: 461.03 g/mol
• Exact Mass: 460.17
• IUPAC Name: 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(C=CC(=O)N3CSCC3C(=O)NCC(C)C)c2Cl)cc1
• InChI: InChI=1S/C23H29ClN4O2S/c1-15(2)11-25-23(30)20-13-31-14-27(20)21(29)10-9-19-17(4)26-28(22(19)24)12-18-7-5-16(3)6-8-18/h5-10,15,20H,11-14H2,1-4H3,(H,25,30)
• InChIKey: XGKWLWUFPBSUBM-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.03
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 76878765) is 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is Cc1ccc(Cn2nc(C)c(C=CC(=O)N3CSCC3C(=O)NCC(C)C)c2Cl)cc1.

What is the InChIKey of 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is XGKWLWUFPBSUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-15(2)11-25-23(30)20-13-31-14-27(20)21(29)10-9-19-17(4)26-28(22(19)24)12-18-7-5-16(3)6-8-18/h5-10,15,20H,11-14H2,1-4H3,(H,25,30).

What are the key properties of 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?

3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 76878765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).