1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide

C27H29ClN4O3S2 — CID 59632280

About 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 59632280) has the molecular formula C27H29ClN4O3S2 and a molecular weight of 557.14 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 59632280
• Molecular Formula: C27H29ClN4O3S2
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.14
• IUPAC Name: 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
• SMILES: CCN(CCN(C)C)C(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C27H29ClN4O3S2/c1-5-31(16-15-30(2)3)27(33)22-18-24(32(29-22)23-12-7-6-11-21(23)28)26-14-13-25(36-26)19-9-8-10-20(17-19)37(4,34)35/h6-14,17-18H,5,15-16H2,1-4H3
• InChIKey: QUYPBXVZFUCUCA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide (CID 59632280) is 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide is CCN(CCN(C)C)C(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.

What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

The InChIKey is QUYPBXVZFUCUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S2/c1-5-31(16-15-30(2)3)27(33)22-18-24(32(29-22)23-12-7-6-11-21(23)28)26-14-13-25(36-26)19-9-8-10-20(17-19)37(4,34)35/h6-14,17-18H,5,15-16H2,1-4H3.

What are the key properties of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 557.14 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 59632280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).