1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide

C24H26Cl2N4OS — CID 88873863

About 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 88873863) has the molecular formula C24H26Cl2N4OS and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 88873863
• Molecular Formula: C24H26Cl2N4OS
• Molecular Weight: 489.47 g/mol
• Exact Mass: 488.12
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(CCS)cc1
• InChI: InChI=1S/C24H26Cl2N4OS/c1-16-22(24(31)28-29-12-3-2-4-13-29)27-30(21-10-9-19(25)15-20(21)26)23(16)18-7-5-17(6-8-18)11-14-32/h5-10,15,32H,2-4,11-14H2,1H3,(H,28,31)
• InChIKey: FSTNYRPWAVQLSR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 50.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide (CID 88873863) is 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(CCS)cc1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is FSTNYRPWAVQLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4OS/c1-16-22(24(31)28-29-12-3-2-4-13-29)27-30(21-10-9-19(25)15-20(21)26)23(16)18-7-5-17(6-8-18)11-14-32/h5-10,15,32H,2-4,11-14H2,1H3,(H,28,31).

What are the key properties of 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 489.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 88873863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).