N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H25F3N4O — CID 46549460

IUPACN-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCCCN(C)Cc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O/c1-17-9-11-19(12-10-17)30-21(23(24,25)26)20(15-28-30)22(31)27-13-6-14-29(2)16-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3,(H,27,31)
InChIKeyOGHBKUCPAKEZMB-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.45
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46549460) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46549460
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCCCN(C)Cc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O/c1-17-9-11-19(12-10-17)30-21(23(24,25)26)20(15-28-30)22(31)27-13-6-14-29(2)16-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3,(H,27,31)
InChIKeyOGHBKUCPAKEZMB-UHFFFAOYSA-N
XLogP4.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56559163
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822501
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767329
1-(4-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36747022
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55613253
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46549460) is N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)NCCCN(C)Cc3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OGHBKUCPAKEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-17-9-11-19(12-10-17)30-21(23(24,25)26)20(15-28-30)22(31)27-13-6-14-29(2)16-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46549460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).