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

C19H29ClN4O2S — CID 76878794

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

N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 76878794) has the molecular formula C19H29ClN4O2S and a molecular weight of 412.99 g/mol. Its IUPAC name is N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 76878794
• Molecular Formula: C19H29ClN4O2S
• Molecular Weight: 412.99 g/mol
• Exact Mass: 412.17
• IUPAC Name: N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CCC(C)NC(=O)C1CSCN1C(=O)C=Cc1c(C)nn(CC(C)C)c1Cl
• InChI: InChI=1S/C19H29ClN4O2S/c1-6-13(4)21-19(26)16-10-27-11-23(16)17(25)8-7-15-14(5)22-24(18(15)20)9-12(2)3/h7-8,12-13,16H,6,9-11H2,1-5H3,(H,21,26)
• InChIKey: GAXSNGRNUPBMCQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.99
LogP ≤ 5	3.33
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 N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide (CID 76878794) is N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide is CCC(C)NC(=O)C1CSCN1C(=O)C=Cc1c(C)nn(CC(C)C)c1Cl.

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

The InChIKey is GAXSNGRNUPBMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2S/c1-6-13(4)21-19(26)16-10-27-11-23(16)17(25)8-7-15-14(5)22-24(18(15)20)9-12(2)3/h7-8,12-13,16H,6,9-11H2,1-5H3,(H,21,26).

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

N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 412.99 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 76878794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).