4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C23H24N4O5S — CID 18898872

IUPAC4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1c(NC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H24N4O5S/c1-15-22(23(32)27(26(15)2)17-8-4-3-5-9-17)25-20(29)14-33-18-10-6-7-16(13-18)24-19(28)11-12-21(30)31/h3-10,13H,11-12,14H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyCEFNDMITQPHUPL-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.02
Rot. Bonds9

About 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18898872) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18898872
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1c(NC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H24N4O5S/c1-15-22(23(32)27(26(15)2)17-8-4-3-5-9-17)25-20(29)14-33-18-10-6-7-16(13-18)24-19(28)11-12-21(30)31/h3-10,13H,11-12,14H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyCEFNDMITQPHUPL-UHFFFAOYSA-N
XLogP3.02
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18913164
N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299276
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611356
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 112759165
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135963883
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55334875

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18898872) is 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is Cc1c(NC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is CEFNDMITQPHUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-15-22(23(32)27(26(15)2)17-8-4-3-5-9-17)25-20(29)14-33-18-10-6-7-16(13-18)24-19(28)11-12-21(30)31/h3-10,13H,11-12,14H2,1-2H3,(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 468.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18898872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).