[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C20H17ClN4O3S — CID 4783599

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 4783599) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
• PubChem CID: 4783599
• Molecular Formula: C20H17ClN4O3S
• Molecular Weight: 428.90 g/mol
• Exact Mass: 428.07
• IUPAC Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)Nc3sccc3C#N)c2Cl)cc1
• InChI: InChI=1S/C20H17ClN4O3S/c1-12-3-5-14(6-4-12)10-25-18(21)17(13(2)24-25)20(27)28-11-16(26)23-19-15(9-22)7-8-29-19/h3-8H,10-11H2,1-2H3,(H,23,26)
• InChIKey: HRTWBKUWPAEULZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.90
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?

The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 4783599) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?

The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)Nc3sccc3C#N)c2Cl)cc1.

What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?

The InChIKey is HRTWBKUWPAEULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-12-3-5-14(6-4-12)10-25-18(21)17(13(2)24-25)20(27)28-11-16(26)23-19-15(9-22)7-8-29-19/h3-8H,10-11H2,1-2H3,(H,23,26).

What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 428.90 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 4783599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).