methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate

C19H18ClN3O3S — CID 55756882

IUPACmethyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H18ClN3O3S/c1-11-15(12(2)23(22-11)14-6-4-13(20)5-7-14)10-17(24)21-16-8-9-27-18(16)19(25)26-3/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyWBOMIJRCVOBPIX-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.17
Rot. Bonds5

About methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 55756882) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID55756882
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Namemethyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H18ClN3O3S/c1-11-15(12(2)23(22-11)14-6-4-13(20)5-7-14)10-17(24)21-16-8-9-27-18(16)19(25)26-3/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyWBOMIJRCVOBPIX-UHFFFAOYSA-N
XLogP4.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 55736830
N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 56581409
methyl 3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]thiophene-2-carboxylate
CID 43408089
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-cyclopentyloxyphenyl)acetamide
CID 55807650
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43171756
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate (CID 55756882) is methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is WBOMIJRCVOBPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11-15(12(2)23(22-11)14-6-4-13(20)5-7-14)10-17(24)21-16-8-9-27-18(16)19(25)26-3/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55756882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).