5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C25H26FN5O7S — CID 98766659

About 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 98766659) has the molecular formula C25H26FN5O7S and a molecular weight of 559.58 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
• PubChem CID: 98766659
• Molecular Formula: C25H26FN5O7S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.15
• IUPAC Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NC[C@@H]2CCCO2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C25H26FN5O7S/c1-15-23(24(32)27-14-20-6-3-11-37-20)28-30(18-5-2-4-16(26)12-18)25(15)38-21-10-9-19(31(33)34)13-22(21)39(35,36)29-17-7-8-17/h2,4-5,9-10,12-13,17,20,29H,3,6-8,11,14H2,1H3,(H,27,32)/t20-/m0/s1
• InChIKey: LSCFEJNIPBZFLD-FQEVSTJZSA-N
• XLogP: 3.37
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 98766659) is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is Cc1c(C(=O)NC[C@@H]2CCCO2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1.

What is the InChIKey of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The InChIKey is LSCFEJNIPBZFLD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26FN5O7S/c1-15-23(24(32)27-14-20-6-3-11-37-20)28-30(18-5-2-4-16(26)12-18)25(15)38-21-10-9-19(31(33)34)13-22(21)39(35,36)29-17-7-8-17/h2,4-5,9-10,12-13,17,20,29H,3,6-8,11,14H2,1H3,(H,27,32)/t20-/m0/s1.

What are the key properties of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 98766659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).