N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide

C21H20N4O3S — CID 5253453

IUPACN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2cnn(Cc3cccc(C#N)c3)c2)cc1OC
InChIInChI=1S/C21H20N4O3S/c1-27-19-7-6-18(9-20(19)28-2)29-14-21(26)24-17-11-23-25(13-17)12-16-5-3-4-15(8-16)10-22/h3-9,11,13H,12,14H2,1-2H3,(H,24,26)
InChIKeySGGGXKKLBIAKNZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.55
Rot. Bonds8

About N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide

N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide (PubChem CID 5253453) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
PubChem CID5253453
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2cnn(Cc3cccc(C#N)c3)c2)cc1OC
InChIInChI=1S/C21H20N4O3S/c1-27-19-7-6-18(9-20(19)28-2)29-14-21(26)24-17-11-23-25(13-17)12-16-5-3-4-15(8-16)10-22/h3-9,11,13H,12,14H2,1-2H3,(H,24,26)
InChIKeySGGGXKKLBIAKNZ-UHFFFAOYSA-N
XLogP3.55
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
CID 35521362
[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 3845813
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
N-(3-acetamidophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 46769269
N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113109998
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 156596108
methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate
CID 3372102
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19336532

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide (CID 5253453) is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)Nc2cnn(Cc3cccc(C#N)c3)c2)cc1OC.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
The InChIKey is SGGGXKKLBIAKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-27-19-7-6-18(9-20(19)28-2)29-14-21(26)24-17-11-23-25(13-17)12-16-5-3-4-15(8-16)10-22/h3-9,11,13H,12,14H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide?
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide has a molecular weight of 408.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 5253453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).