[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C22H26N4O5S — CID 4845229

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H26N4O5S/c1-13-18(15(3)31-24-13)11-32-12-19(27)30-16(4)21(28)23-20-14(2)25(5)26(22(20)29)17-9-7-6-8-10-17/h6-10,16H,11-12H2,1-5H3,(H,23,28)
InChIKeyYEXMAMCVRWFCJQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.89
Rot. Bonds8

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 4845229) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID4845229
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H26N4O5S/c1-13-18(15(3)31-24-13)11-32-12-19(27)30-16(4)21(28)23-20-14(2)25(5)26(22(20)29)17-9-7-6-8-10-17/h6-10,16H,11-12H2,1-5H3,(H,23,28)
InChIKeyYEXMAMCVRWFCJQ-UHFFFAOYSA-N
XLogP2.89
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503
[(2R)-1-amino-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7953647
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2438067
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 4803302
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362443
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967202
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2477575
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
CID 2412110

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 4845229) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)OC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is YEXMAMCVRWFCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-13-18(15(3)31-24-13)11-32-12-19(27)30-16(4)21(28)23-20-14(2)25(5)26(22(20)29)17-9-7-6-8-10-17/h6-10,16H,11-12H2,1-5H3,(H,23,28).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 458.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 4845229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).