[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

C25H20N4O5S — CID 42496019

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)Nc2sccc2C#N)cc1OC
InChIInChI=1S/C25H20N4O5S/c1-32-20-9-8-16(12-21(20)33-2)19-14-29(18-6-4-3-5-7-18)28-23(19)25(31)34-15-22(30)27-24-17(13-26)10-11-35-24/h3-12,14H,15H2,1-2H3,(H,27,30)
InChIKeyGUZUAEILGUFYPF-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.29
Rot. Bonds8

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 42496019) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID42496019
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)Nc2sccc2C#N)cc1OC
InChIInChI=1S/C25H20N4O5S/c1-32-20-9-8-16(12-21(20)33-2)19-14-29(18-6-4-3-5-7-18)28-23(19)25(31)34-15-22(30)27-24-17(13-26)10-11-35-24/h3-12,14H,15H2,1-2H3,(H,27,30)
InChIKeyGUZUAEILGUFYPF-UHFFFAOYSA-N
XLogP4.29
TPSA115.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46695631
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530567
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46519216
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
N-(3-cyanothiophen-2-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730951
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 42496019) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)Nc2sccc2C#N)cc1OC.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is GUZUAEILGUFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-32-20-9-8-16(12-21(20)33-2)19-14-29(18-6-4-3-5-7-18)28-23(19)25(31)34-15-22(30)27-24-17(13-26)10-11-35-24/h3-12,14H,15H2,1-2H3,(H,27,30).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 42496019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).