N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide

C23H27FN4O3S — CID 121250984

IUPACN-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C23H27FN4O3S/c1-14-7-6-8-15(2)17(14)13-28-20(12-21(26-28)23(3,4)5)22(29)27-32(30,31)16-9-10-18(24)19(25)11-16/h6-12H,13,25H2,1-5H3,(H,27,29)
InChIKeyPYCIBHAJRGLQNA-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.69
Rot. Bonds5

About N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide

N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 121250984) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID121250984
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C23H27FN4O3S/c1-14-7-6-8-15(2)17(14)13-28-20(12-21(26-28)23(3,4)5)22(29)27-32(30,31)16-9-10-18(24)19(25)11-16/h6-12H,13,25H2,1-5H3,(H,27,29)
InChIKeyPYCIBHAJRGLQNA-UHFFFAOYSA-N
XLogP3.69
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
3-methyl-1-(3-sulfamoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11124077
5-tert-butyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2810094
5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide
CID 2812921
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
3-methyl-1-(piperidin-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10928313
1-(4-aminobutyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11730277
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
5-(4-Fluoro-phenyl)-1-(4-sulfamoyl-phenyl)-1H-pyrazole-3-carboxylic acid amide
CID 12080914
US11530200, Example 16
CID 150256271
1-[[3-Tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)sulfonylurea
CID 2747274

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide (CID 121250984) is N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is PYCIBHAJRGLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14-7-6-8-15(2)17(14)13-28-20(12-21(26-28)23(3,4)5)22(29)27-32(30,31)16-9-10-18(24)19(25)11-16/h6-12H,13,25H2,1-5H3,(H,27,29).
What are the key properties of N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121250984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).