(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

C20H25ClN4O3S — CID 42490015

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (PubChem CID 42490015) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
• PubChem CID: 42490015
• Molecular Formula: C20H25ClN4O3S
• Molecular Weight: 436.97 g/mol
• Exact Mass: 436.13
• IUPAC Name: (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1
• InChI: InChI=1S/C20H25ClN4O3S/c1-14(2)13-24-20(21)18(15(3)23-24)9-10-19(26)22-16-5-7-17(8-6-16)25-11-4-12-29(25,27)28/h5-10,14H,4,11-13H2,1-3H3,(H,22,26)/b10-9+
• InChIKey: VMUAPXSTVXRJDK-MDZDMXLPSA-N
• XLogP: 3.69
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.97
LogP ≤ 5	3.69
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 (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (CID 42490015) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1.

What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?

The InChIKey is VMUAPXSTVXRJDK-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-14(2)13-24-20(21)18(15(3)23-24)9-10-19(26)22-16-5-7-17(8-6-16)25-11-4-12-29(25,27)28/h5-10,14H,4,11-13H2,1-3H3,(H,22,26)/b10-9+.

What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 436.97 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 42490015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).