N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide

C27H27FN4O3S — CID 142737560

IUPACN-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(C)c(C(NC(=O)c2ccn[nH]2)(c2cccc(C)c2F)S(=O)(=O)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C27H27FN4O3S/c1-16-13-18(3)24(19(4)14-16)27(22-10-5-7-17(2)25(22)28,31-26(33)23-11-12-30-32-23)36(34,35)21-9-6-8-20(29)15-21/h5-15H,29H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyKLRNBTOIUSLQEV-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.47
Rot. Bonds6

About N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide

N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 142737560) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID142737560
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(C)c(C(NC(=O)c2ccn[nH]2)(c2cccc(C)c2F)S(=O)(=O)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C27H27FN4O3S/c1-16-13-18(3)24(19(4)14-16)27(22-10-5-7-17(2)25(22)28,31-26(33)23-11-12-30-32-23)36(34,35)21-9-6-8-20(29)15-21/h5-15H,29H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyKLRNBTOIUSLQEV-UHFFFAOYSA-N
XLogP4.47
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10273259, Example 611
CID 122679245
N-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 53859711
N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide
CID 88932979
N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 135325876
N-[3-(tert-butylsulfamoyl)-4-(2-fluorophenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 141001752
4-[3-(aminomethyl)phenyl]-5-ethyl-N-(2-fluoro-3-methylsulfonyl-4-phenylphenyl)-1H-pyrazole-3-carboxamide
CID 174394783
2-fluoro-5-(3-methylsulfonylphenyl)-N-(5-phenyl-1H-pyrazol-4-yl)benzamide
CID 179005897
N-[4-(2-methylsulfonylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 141001771
N-[1-(3-aminophenyl)sulfonyl-2,2-dimethyl-1-(2,4,6-trimethylphenyl)propyl]-1H-pyrazole-5-carboxamide
CID 142737559
3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(3-sulfamoylphenyl)benzamide
CID 164572225

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 142737560) is N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide is Cc1cc(C)c(C(NC(=O)c2ccn[nH]2)(c2cccc(C)c2F)S(=O)(=O)c2cccc(N)c2)c(C)c1.
What is the InChIKey of N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KLRNBTOIUSLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-16-13-18(3)24(19(4)14-16)27(22-10-5-7-17(2)25(22)28,31-26(33)23-11-12-30-32-23)36(34,35)21-9-6-8-20(29)15-21/h5-15H,29H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide?
N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142737560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).