methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate

C17H18N4O3S — CID 91526043

IUPACmethyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
SMILESCOC(=O)C(C#N)/C(=N/c1c(C)n(C)n(-c2ccccc2)c1=O)SC
InChIInChI=1S/C17H18N4O3S/c1-11-14(19-15(25-4)13(10-18)17(23)24-3)16(22)21(20(11)2)12-8-6-5-7-9-12/h5-9,13H,1-4H3/b19-15-
InChIKeyWUJUYPIONVFZRJ-CYVLTUHYSA-N
MW358.42 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate

methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate (PubChem CID 91526043) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
PubChem CID91526043
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
SMILESCOC(=O)C(C#N)/C(=N/c1c(C)n(C)n(-c2ccccc2)c1=O)SC
InChIInChI=1S/C17H18N4O3S/c1-11-14(19-15(25-4)13(10-18)17(23)24-3)16(22)21(20(11)2)12-8-6-5-7-9-12/h5-9,13H,1-4H3/b19-15-
InChIKeyWUJUYPIONVFZRJ-CYVLTUHYSA-N
XLogP2.19
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate
CID 91309925
1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine
CID 3252183
1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one
CID 66555493
4-[1-(2,5-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135857168
methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate
CID 6047681
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
CID 78299893
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7799640
5-[N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3733132

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate (CID 91526043) is methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate is COC(=O)C(C#N)/C(=N/c1c(C)n(C)n(-c2ccccc2)c1=O)SC.
What is the InChIKey of methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate?
The InChIKey is WUJUYPIONVFZRJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-14(19-15(25-4)13(10-18)17(23)24-3)16(22)21(20(11)2)12-8-6-5-7-9-12/h5-9,13H,1-4H3/b19-15-.
What are the key properties of methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate?
methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate is sourced from PubChem (CID 91526043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).