N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide

C26H31N5O6S — CID 83280957

About N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide

N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 83280957) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 83280957
• Molecular Formula: C26H31N5O6S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
• SMILES: CCC(C)NC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C
• InChI: InChI=1S/C26H31N5O6S/c1-6-17(4)27-25(32)24-18(5)26(30(28-24)21-13-15(2)7-8-16(21)3)37-22-12-11-20(31(33)34)14-23(22)38(35,36)29-19-9-10-19/h7-8,11-14,17,19,29H,6,9-10H2,1-5H3,(H,27,32)
• InChIKey: NCRHYBLFPMQSOX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide (CID 83280957) is N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide is CCC(C)NC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C.

What is the InChIKey of N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is NCRHYBLFPMQSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S/c1-6-17(4)27-25(32)24-18(5)26(30(28-24)21-13-15(2)7-8-16(21)3)37-22-12-11-20(31(33)34)14-23(22)38(35,36)29-19-9-10-19/h7-8,11-14,17,19,29H,6,9-10H2,1-5H3,(H,27,32).

What are the key properties of N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide?

N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83280957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).