cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C18H20N4O4S — CID 7799640

IUPACcyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1c(NC(=O)[C@H](C)SCC(=O)OCC#N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H20N4O4S/c1-12-16(18(25)22(21(12)3)14-7-5-4-6-8-14)20-17(24)13(2)27-11-15(23)26-10-9-19/h4-8,13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyQTKLJVGVOYNUKW-ZDUSSCGKSA-N
MW388.45 g/mol
LogP1.61
Rot. Bonds7

About cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 7799640) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namecyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID7799640
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namecyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1c(NC(=O)[C@H](C)SCC(=O)OCC#N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H20N4O4S/c1-12-16(18(25)22(21(12)3)14-7-5-4-6-8-14)20-17(24)13(2)27-11-15(23)26-10-9-19/h4-8,13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyQTKLJVGVOYNUKW-ZDUSSCGKSA-N
XLogP1.61
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate with MolForge

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Related Compounds

2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
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
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
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
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
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 1221916

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 7799640) is cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is Cc1c(NC(=O)[C@H](C)SCC(=O)OCC#N)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is QTKLJVGVOYNUKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-12-16(18(25)22(21(12)3)14-7-5-4-6-8-14)20-17(24)13(2)27-11-15(23)26-10-9-19/h4-8,13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1.
What are the key properties of cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 388.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 7799640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).