2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 35087832) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name	2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID	35087832
Molecular Formula	C23H27FN4O3S
Molecular Weight	458.56 g/mol
Exact Mass	458.18
IUPAC Name	2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILES	Cc1nn(CC(C)C)c(C)c1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChI	InChI=1S/C23H27FN4O3S/c1-14(2)13-28-16(4)18(15(3)26-28)12-21(29)25-9-10-27-22(30)20(32-23(27)31)11-17-7-5-6-8-19(17)24/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,25,29)/b20-11-
InChIKey	KTBCNVJKJQMFBD-JAIQZWGSSA-N
XLogP	3.69
TPSA	84.30 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 35087832) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.

What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The InChIKey is KTBCNVJKJQMFBD-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14(2)13-28-16(4)18(15(3)26-28)12-21(29)25-9-10-27-22(30)20(32-23(27)31)11-17-7-5-6-8-19(17)24/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,25,29)/b20-11-.

What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 35087832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).