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

C21H29Cl2N3O5S — CID 91008755

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

2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate (PubChem CID 91008755) has the molecular formula C21H29Cl2N3O5S and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
• PubChem CID: 91008755
• Molecular Formula: C21H29Cl2N3O5S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
• SMILES: CCCCOc1cc(CCS(=O)(=O)OC(=O)NCC(C)C)n(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C21H29Cl2N3O5S/c1-4-5-9-30-20-12-18(8-10-32(28,29)31-21(27)24-13-15(2)3)26(25-20)14-16-6-7-17(22)11-19(16)23/h6-7,11-12,15H,4-5,8-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: FKSSVDFUIHKRTG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.67
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 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate?

The IUPAC name of 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate (CID 91008755) is 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate.

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

The canonical SMILES for 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate is CCCCOc1cc(CCS(=O)(=O)OC(=O)NCC(C)C)n(Cc2ccc(Cl)cc2Cl)n1.

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

The InChIKey is FKSSVDFUIHKRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O5S/c1-4-5-9-30-20-12-18(8-10-32(28,29)31-21(27)24-13-15(2)3)26(25-20)14-16-6-7-17(22)11-19(16)23/h6-7,11-12,15H,4-5,8-10,13-14H2,1-3H3,(H,24,27).

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

2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate has a molecular weight of 506.45 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate is sourced from PubChem (CID 91008755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).