N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide

C19H17FN4O3S — CID 5292189

IUPACN-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)NC1=NC(=O)/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)S1
InChIInChI=1S/C19H17FN4O3S/c1-3-15(25)21-19-22-18(27)14(28-19)9-12-10-24(16(26)4-2)23-17(12)11-5-7-13(20)8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22,25,27)/b14-9-
InChIKeyPJNDZKQODBOPBR-ZROIWOOFSA-N
MW400.44 g/mol
LogP3.24
Rot. Bonds4

About N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide

N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide (PubChem CID 5292189) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide
PubChem CID5292189
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)NC1=NC(=O)/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)S1
InChIInChI=1S/C19H17FN4O3S/c1-3-15(25)21-19-22-18(27)14(28-19)9-12-10-24(16(26)4-2)23-17(12)11-5-7-13(20)8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22,25,27)/b14-9-
InChIKeyPJNDZKQODBOPBR-ZROIWOOFSA-N
XLogP3.24
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1-acetyl-3-phenyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1803739
3-[4-[(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)-1H-pyrazol-1-yl]propanenitrile
CID 2184325
N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7115460
3-[3-(4-Fluorophenyl)-4-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrazol-1-YL]propanoic acid
CID 12004458
(5Z)-5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136042186
(5E)-5-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1202684
(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 1202686
(5E)-5-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 1825253
(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76322737
N-[(5Z)-5-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 92264671
(5Z)-5-[[1-(2,4-difluorophenyl)pyrazol-4-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136126499
(5Z)-5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136126570

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
The IUPAC name of N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide (CID 5292189) is N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide is CCC(=O)NC1=NC(=O)/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)S1.
What is the InChIKey of N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
The InChIKey is PJNDZKQODBOPBR-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-3-15(25)21-19-22-18(27)14(28-19)9-12-10-24(16(26)4-2)23-17(12)11-5-7-13(20)8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22,25,27)/b14-9-.
What are the key properties of N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide has a molecular weight of 400.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 5292189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).