N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

C18H17N5O3S — CID 108737036

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1c(C#N)cnn1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O3S/c1-22-15(11(9-19)10-20-22)21-16(24)14(7-8-27-2)23-17(25)12-5-3-4-6-13(12)18(23)26/h3-6,10,14H,7-8H2,1-2H3,(H,21,24)
InChIKeyLVGCMTOWQAUZLL-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.65
Rot. Bonds6

About N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 108737036) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID108737036
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1c(C#N)cnn1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O3S/c1-22-15(11(9-19)10-20-22)21-16(24)14(7-8-27-2)23-17(25)12-5-3-4-6-13(12)18(23)26/h3-6,10,14H,7-8H2,1-2H3,(H,21,24)
InChIKeyLVGCMTOWQAUZLL-UHFFFAOYSA-N
XLogP1.65
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (CID 108737036) is N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1c(C#N)cnn1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is LVGCMTOWQAUZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-22-15(11(9-19)10-20-22)21-16(24)14(7-8-27-2)23-17(25)12-5-3-4-6-13(12)18(23)26/h3-6,10,14H,7-8H2,1-2H3,(H,21,24).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 383.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 108737036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).