1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

C24H28FN5O7S — CID 83285906

IUPAC1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C24H28FN5O7S/c1-15(2)14-26-23(31)22-16(3)24(29(28-22)18-7-5-6-17(25)12-18)37-20-9-8-19(30(32)33)13-21(20)38(34,35)27-10-11-36-4/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H,26,31)
InChIKeyKCEKMUKLLYDLFB-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.33
Rot. Bonds12

About 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 83285906) has the molecular formula C24H28FN5O7S and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID83285906
Molecular FormulaC24H28FN5O7S
Molecular Weight549.58 g/mol
Exact Mass549.17
IUPAC Name1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C24H28FN5O7S/c1-15(2)14-26-23(31)22-16(3)24(29(28-22)18-7-5-6-17(25)12-18)37-20-9-8-19(30(32)33)13-21(20)38(34,35)27-10-11-36-4/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H,26,31)
InChIKeyKCEKMUKLLYDLFB-UHFFFAOYSA-N
XLogP3.33
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide
CID 91633546
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98441950
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 83276573
N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 83276736
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 98444990
1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83276526
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 98441942
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 83276513
N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 83276735
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98766659
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 98251500

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 83285906) is 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is KCEKMUKLLYDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O7S/c1-15(2)14-26-23(31)22-16(3)24(29(28-22)18-7-5-6-17(25)12-18)37-20-9-8-19(30(32)33)13-21(20)38(34,35)27-10-11-36-4/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H,26,31).
What are the key properties of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83285906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).