N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide

C21H20N4OS — CID 9260919

IUPACN-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H20N4OS/c1-15-21(16(2)25(24-15)19-6-4-3-5-7-19)27-14-20(26)23-18-10-8-17(9-11-18)12-13-22/h3-11H,12,14H2,1-2H3,(H,23,26)
InChIKeyFFAOIWSCDKQWTM-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.29
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide

N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide (PubChem CID 9260919) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
PubChem CID9260919
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H20N4OS/c1-15-21(16(2)25(24-15)19-6-4-3-5-7-19)27-14-20(26)23-18-10-8-17(9-11-18)12-13-22/h3-11H,12,14H2,1-2H3,(H,23,26)
InChIKeyFFAOIWSCDKQWTM-UHFFFAOYSA-N
XLogP4.29
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629873
N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9209621
N-(2-chlorophenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9032028
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944645
N-(2,5-dimethylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9034224
N-[4-(cyanomethyl)phenyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27163514
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545894
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
N-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]acetamide
CID 86804923
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
N-[4-(cyanomethyl)phenyl]-2-[3-(5-methyltetrazol-1-yl)anilino]acetamide
CID 36914785

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide (CID 9260919) is N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
The InChIKey is FFAOIWSCDKQWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-15-21(16(2)25(24-15)19-6-4-3-5-7-19)27-14-20(26)23-18-10-8-17(9-11-18)12-13-22/h3-11H,12,14H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide has a molecular weight of 376.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide is sourced from PubChem (CID 9260919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).