carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate

C21H29Cl2N3O5S — CID 87700812

About carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate

carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate (PubChem CID 87700812) has the molecular formula C21H29Cl2N3O5S and a molecular weight of 506.45 g/mol. Its IUPAC name is carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate.

Molecular Properties

• Compound Name: carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate
• PubChem CID: 87700812
• Molecular Formula: C21H29Cl2N3O5S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 505.12
• IUPAC Name: carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate
• SMILES: CCCCOc1cc(CC(CC(C)C)S(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C21H29Cl2N3O5S/c1-4-5-8-30-20-12-17(11-18(9-14(2)3)32(28,29)31-21(24)27)26(25-20)13-15-6-7-16(22)10-19(15)23/h6-7,10,12,14,18H,4-5,8-9,11,13H2,1-3H3,(H2,24,27)
• InChIKey: DXZBAQAMFTYADV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 113.51 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	4.80
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 carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate?

The IUPAC name of carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate (CID 87700812) is carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate.

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

The canonical SMILES for carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate is CCCCOc1cc(CC(CC(C)C)S(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1.

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

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

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

carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate has a molecular weight of 506.45 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate is sourced from PubChem (CID 87700812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).