3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide

C30H31N7O3S — CID 118372519

IUPAC3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)n(-c2ccc(-n3cc(CNS(C)(=O)=O)nn3)cc2)n1
InChIInChI=1S/C30H31N7O3S/c1-21-4-6-22(7-5-21)23-8-10-24(11-9-23)29-18-25(12-17-30(38)31-2)34-37(29)28-15-13-27(14-16-28)36-20-26(33-35-36)19-32-41(3,39)40/h4-11,13-16,18,20,32H,12,17,19H2,1-3H3,(H,31,38)
InChIKeyJOZIWNPTMOVKLA-UHFFFAOYSA-N
MW569.69 g/mol
LogP3.82
Rot. Bonds10

About 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide

3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide (PubChem CID 118372519) has the molecular formula C30H31N7O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide
PubChem CID118372519
Molecular FormulaC30H31N7O3S
Molecular Weight569.69 g/mol
Exact Mass569.22
IUPAC Name3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)n(-c2ccc(-n3cc(CNS(C)(=O)=O)nn3)cc2)n1
InChIInChI=1S/C30H31N7O3S/c1-21-4-6-22(7-5-21)23-8-10-24(11-9-23)29-18-25(12-17-30(38)31-2)34-37(29)28-15-13-27(14-16-28)36-20-26(33-35-36)19-32-41(3,39)40/h4-11,13-16,18,20,32H,12,17,19H2,1-3H3,(H,31,38)
InChIKeyJOZIWNPTMOVKLA-UHFFFAOYSA-N
XLogP3.82
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 73051542
3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118374821
N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577458
3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118366027
3-[1-[4-(tert-butylcarbamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118366024
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 118366030
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide
CID 123907044
N-[(3-fluoro-5-methylphenyl)methyl]-3-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
CID 56602729
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
N-[[1-(4-bromo-2-methylphenyl)triazol-4-yl]methyl]methanesulfonamide
CID 146135501
(4-propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate
CID 54754354
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide (CID 118372519) is 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)n(-c2ccc(-n3cc(CNS(C)(=O)=O)nn3)cc2)n1.
What is the InChIKey of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide?
The InChIKey is JOZIWNPTMOVKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3S/c1-21-4-6-22(7-5-21)23-8-10-24(11-9-23)29-18-25(12-17-30(38)31-2)34-37(29)28-15-13-27(14-16-28)36-20-26(33-35-36)19-32-41(3,39)40/h4-11,13-16,18,20,32H,12,17,19H2,1-3H3,(H,31,38).
What are the key properties of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide?
3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide has a molecular weight of 569.69 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 118372519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).