5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide

C24H28FN5O6S — CID 98440601

About 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide (PubChem CID 98440601) has the molecular formula C24H28FN5O6S and a molecular weight of 533.58 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
• PubChem CID: 98440601
• Molecular Formula: C24H28FN5O6S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
• SMILES: CCCNC(=O)c1nn(-c2ccc(F)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@H](C)CC)c1C
• InChI: InChI=1S/C24H28FN5O6S/c1-5-13-26-23(31)22-16(4)24(29(27-22)18-9-7-17(25)8-10-18)36-20-12-11-19(30(32)33)14-21(20)37(34,35)28-15(3)6-2/h7-12,14-15,28H,5-6,13H2,1-4H3,(H,26,31)/t15-/m1/s1
• InChIKey: PRJZTTMOJDGBDQ-OAHLLOKOSA-N
• XLogP: 4.24
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.24
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 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide (CID 98440601) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1nn(-c2ccc(F)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@H](C)CC)c1C.

What is the InChIKey of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

The InChIKey is PRJZTTMOJDGBDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28FN5O6S/c1-5-13-26-23(31)22-16(4)24(29(27-22)18-9-7-17(25)8-10-18)36-20-12-11-19(30(32)33)14-21(20)37(34,35)28-15(3)6-2/h7-12,14-15,28H,5-6,13H2,1-4H3,(H,26,31)/t15-/m1/s1.

What are the key properties of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 98440601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).