pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate

C21H27N3O4S — CID 3856402

IUPACpentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
SMILESCCCCCOC(=O)CN1C(=O)CSC1c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H27N3O4S/c1-4-5-9-12-28-18(26)13-23-17(25)14-29-21(23)19-15(2)22(3)24(20(19)27)16-10-7-6-8-11-16/h6-8,10-11,21H,4-5,9,12-14H2,1-3H3
InChIKeyDWDOMVUTKMNMQA-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.79
Rot. Bonds8

About pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate

pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3856402) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
PubChem CID3856402
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namepentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate
SMILESCCCCCOC(=O)CN1C(=O)CSC1c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H27N3O4S/c1-4-5-9-12-28-18(26)13-23-17(25)14-29-21(23)19-15(2)22(3)24(20(19)27)16-10-7-6-8-11-16/h6-8,10-11,21H,4-5,9,12-14H2,1-3H3
InChIKeyDWDOMVUTKMNMQA-UHFFFAOYSA-N
XLogP2.79
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 171977842
(2S)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 1274924
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1142806
3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871317
4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
CID 17368557
pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate
CID 3792164
hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
CID 173098178
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
2-(3-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 11842533
5-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3455518
2-(4-oxo-2-phenyl-(213C)1,3-thiazolidin-3-yl)acetamide
CID 10705033
3-(2-ethoxyethyl)-2-phenyl-1,3-thiazolidin-4-one
CID 3863407

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 3856402) is pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate is CCCCCOC(=O)CN1C(=O)CSC1c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is DWDOMVUTKMNMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-5-9-12-28-18(26)13-23-17(25)14-29-21(23)19-15(2)22(3)24(20(19)27)16-10-7-6-8-11-16/h6-8,10-11,21H,4-5,9,12-14H2,1-3H3.
What are the key properties of pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate?
pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 417.53 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3856402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).