1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

C32H32Cl2N6O2S — CID 89474514

About 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89474514) has the molecular formula C32H32Cl2N6O2S and a molecular weight of 635.62 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
• PubChem CID: 89474514
• Molecular Formula: C32H32Cl2N6O2S
• Molecular Weight: 635.62 g/mol
• Exact Mass: 634.17
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
• SMILES: CCNC(=O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C)cc2)s1
• InChI: InChI=1S/C32H32Cl2N6O2S/c1-3-35-32(42)36-20-25-29(31(41)38-39-17-5-4-6-18-39)37-40(27-15-12-23(33)19-26(27)34)30(25)28-16-14-24(43-28)13-11-22-9-7-21(2)8-10-22/h7-10,12,14-16,19H,3-6,17-18,20H2,1-2H3,(H,38,41)(H2,35,36,42)
• InChIKey: UBNLCSMWXVNBHZ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89474514) is 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is CCNC(=O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C)cc2)s1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

The InChIKey is UBNLCSMWXVNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N6O2S/c1-3-35-32(42)36-20-25-29(31(41)38-39-17-5-4-6-18-39)37-40(27-15-12-23(33)19-26(27)34)30(25)28-16-14-24(43-28)13-11-22-9-7-21(2)8-10-22/h7-10,12,14-16,19H,3-6,17-18,20H2,1-2H3,(H,38,41)(H2,35,36,42).

What are the key properties of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 635.62 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89474514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).