5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid

C25H27N3O5S — CID 137153460

IUPAC5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
SMILESC/C(=N\CC(=O)c1ccc(C(=O)CCCC(=O)O)s1)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C25H27N3O5S/c1-14-8-9-18(12-15(14)2)28-25(33)24(17(4)27-28)16(3)26-13-20(30)22-11-10-21(34-22)19(29)6-5-7-23(31)32/h8-12,27H,5-7,13H2,1-4H3,(H,31,32)/b26-16+
InChIKeyYACMXBJUKLNRGZ-WGOQTCKBSA-N
MW481.57 g/mol
LogP4.28
Rot. Bonds10

About 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid

5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid (PubChem CID 137153460) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
PubChem CID137153460
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
SMILESC/C(=N\CC(=O)c1ccc(C(=O)CCCC(=O)O)s1)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C25H27N3O5S/c1-14-8-9-18(12-15(14)2)28-25(33)24(17(4)27-28)16(3)26-13-20(30)22-11-10-21(34-22)19(29)6-5-7-23(31)32/h8-12,27H,5-7,13H2,1-4H3,(H,31,32)/b26-16+
InChIKeyYACMXBJUKLNRGZ-WGOQTCKBSA-N
XLogP4.28
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 137060555
2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-[5-(3-methylbutanoyl)thiophen-2-yl]-2-oxoethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 137099930
2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide
CID 135977545
2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
CID 173068674
2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 137104421
4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136596057
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727485
5-[5-[2-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
CID 159074376
N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
CID 135977546
N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
CID 137161805
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid (CID 137153460) is 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid is C/C(=N\CC(=O)c1ccc(C(=O)CCCC(=O)O)s1)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
The InChIKey is YACMXBJUKLNRGZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-14-8-9-18(12-15(14)2)28-25(33)24(17(4)27-28)16(3)26-13-20(30)22-11-10-21(34-22)19(29)6-5-7-23(31)32/h8-12,27H,5-7,13H2,1-4H3,(H,31,32)/b26-16+.
What are the key properties of 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid?
5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 137153460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).