N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

C27H26FN5O8S — CID 83276736

IUPACN-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C27H26FN5O8S/c1-17-25(26(34)30-19-6-4-18(28)5-7-19)31-32(20-8-11-22(40-3)12-9-20)27(17)41-23-13-10-21(33(35)36)16-24(23)42(37,38)29-14-15-39-2/h4-13,16,29H,14-15H2,1-3H3,(H,30,34)
InChIKeyGIZZJFZCUVMBBR-UHFFFAOYSA-N
MW599.60 g/mol
LogP4.21
Rot. Bonds12

About N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 83276736) has the molecular formula C27H26FN5O8S and a molecular weight of 599.60 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
PubChem CID83276736
Molecular FormulaC27H26FN5O8S
Molecular Weight599.60 g/mol
Exact Mass599.15
IUPAC NameN-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C27H26FN5O8S/c1-17-25(26(34)30-19-6-4-18(28)5-7-19)31-32(20-8-11-22(40-3)12-9-20)27(17)41-23-13-10-21(33(35)36)16-24(23)42(37,38)29-14-15-39-2/h4-13,16,29H,14-15H2,1-3H3,(H,30,34)
InChIKeyGIZZJFZCUVMBBR-UHFFFAOYSA-N
XLogP4.21
TPSA163.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 83276735
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 83276504
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 83277458
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide
CID 91633546
1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 83285906
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 83276513
N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83276648
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98440601
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98414328
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 98441833
4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439891

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 83276736) is N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1-c1ccc(OC)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is GIZZJFZCUVMBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O8S/c1-17-25(26(34)30-19-6-4-18(28)5-7-19)31-32(20-8-11-22(40-3)12-9-20)27(17)41-23-13-10-21(33(35)36)16-24(23)42(37,38)29-14-15-39-2/h4-13,16,29H,14-15H2,1-3H3,(H,30,34).
What are the key properties of N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 599.60 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83276736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).