pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate

C22H31Cl2N3O5S — CID 91570316

About pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate

pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate (PubChem CID 91570316) has the molecular formula C22H31Cl2N3O5S and a molecular weight of 520.48 g/mol. Its IUPAC name is pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate.

Molecular Properties

• Compound Name: pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
• PubChem CID: 91570316
• Molecular Formula: C22H31Cl2N3O5S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 519.14
• IUPAC Name: pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
• SMILES: CCCCCNC(=O)OS(=O)(=O)CCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H31Cl2N3O5S/c1-3-5-7-11-25-22(28)32-33(29,30)13-10-19-15-21(31-12-6-4-2)26-27(19)16-17-8-9-18(23)14-20(17)24/h8-9,14-15H,3-7,10-13,16H2,1-2H3,(H,25,28)
• InChIKey: HDZFEGQYANOZSK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate?

The IUPAC name of pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate (CID 91570316) is pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate.

What is the SMILES notation for pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate?

The canonical SMILES for pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate is CCCCCNC(=O)OS(=O)(=O)CCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate?

The InChIKey is HDZFEGQYANOZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O5S/c1-3-5-7-11-25-22(28)32-33(29,30)13-10-19-15-21(31-12-6-4-2)26-27(19)16-17-8-9-18(23)14-20(17)24/h8-9,14-15H,3-7,10-13,16H2,1-2H3,(H,25,28).

What are the key properties of pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate?

pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate has a molecular weight of 520.48 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate is sourced from PubChem (CID 91570316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).