2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid

C16H19N3O4S — CID 2125351

IUPAC2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
SMILESCc1c(NC(=O)[C@@H](C)SCC(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H19N3O4S/c1-10-14(17-15(22)11(2)24-9-13(20)21)16(23)19(18(10)3)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,22)(H,20,21)/t11-/m1/s1
InChIKeyZEKLCZAVTAXCOJ-LLVKDONJSA-N
MW349.41 g/mol
LogP1.63
Rot. Bonds6

About 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid

2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid (PubChem CID 2125351) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
PubChem CID2125351
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
SMILESCc1c(NC(=O)[C@@H](C)SCC(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H19N3O4S/c1-10-14(17-15(22)11(2)24-9-13(20)21)16(23)19(18(10)3)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,22)(H,20,21)/t11-/m1/s1
InChIKeyZEKLCZAVTAXCOJ-LLVKDONJSA-N
XLogP1.63
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865
cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7799640
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 55889931
2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
CID 110839502
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 119261454
2-[benzyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51178917

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid (CID 2125351) is 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid is Cc1c(NC(=O)[C@@H](C)SCC(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid?
The InChIKey is ZEKLCZAVTAXCOJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10-14(17-15(22)11(2)24-9-13(20)21)16(23)19(18(10)3)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,22)(H,20,21)/t11-/m1/s1.
What are the key properties of 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid?
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid has a molecular weight of 349.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid is sourced from PubChem (CID 2125351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).