methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate

C18H16N4O5S2 — CID 3372102

IUPACmethyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)Nc2cnn(Cc3cccc(C#N)c3)c2)c1OC
InChIInChI=1S/C18H16N4O5S2/c1-26-16-15(17(23)27-2)11-28-18(16)29(24,25)21-14-8-20-22(10-14)9-13-5-3-4-12(6-13)7-19/h3-6,8,10-11,21H,9H2,1-2H3
InChIKeyZSIYLEMWEPAVDZ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.46
Rot. Bonds7

About methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate

methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate (PubChem CID 3372102) has the molecular formula C18H16N4O5S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate
PubChem CID3372102
Molecular FormulaC18H16N4O5S2
Molecular Weight432.48 g/mol
Exact Mass432.06
IUPAC Namemethyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)Nc2cnn(Cc3cccc(C#N)c3)c2)c1OC
InChIInChI=1S/C18H16N4O5S2/c1-26-16-15(17(23)27-2)11-28-18(16)29(24,25)21-14-8-20-22(10-14)9-13-5-3-4-12(6-13)7-19/h3-6,8,10-11,21H,9H2,1-2H3
InChIKeyZSIYLEMWEPAVDZ-UHFFFAOYSA-N
XLogP2.46
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate with MolForge

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Related Compounds

N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
CID 3863910
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 5253453
methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate
CID 60549403
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 3845813
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 156596108
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide
CID 157282601
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
5-bromo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-sulfonamide
CID 17022730
methyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 55603773
dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
CID 166386482

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
The IUPAC name of methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate (CID 3372102) is methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
The canonical SMILES for methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)Nc2cnn(Cc3cccc(C#N)c3)c2)c1OC.
What is the InChIKey of methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
The InChIKey is ZSIYLEMWEPAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S2/c1-26-16-15(17(23)27-2)11-28-18(16)29(24,25)21-14-8-20-22(10-14)9-13-5-3-4-12(6-13)7-19/h3-6,8,10-11,21H,9H2,1-2H3.
What are the key properties of methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate?
methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate is sourced from PubChem (CID 3372102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).