2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C18H18BrF3N6O — CID 19532570

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(Cn2cnc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C)n2)cc1
InChIInChI=1S/C18H18BrF3N6O/c1-10-4-6-13(7-5-10)8-27-9-23-17(26-27)24-16(29)12(3)28-11(2)14(19)15(25-28)18(20,21)22/h4-7,9,12H,8H2,1-3H3,(H,24,26,29)
InChIKeyNLEDLDZSIYRSPJ-UHFFFAOYSA-N
MW471.28 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19532570) has the molecular formula C18H18BrF3N6O and a molecular weight of 471.28 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19532570
Molecular FormulaC18H18BrF3N6O
Molecular Weight471.28 g/mol
Exact Mass470.07
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(Cn2cnc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C)n2)cc1
InChIInChI=1S/C18H18BrF3N6O/c1-10-4-6-13(7-5-10)8-27-9-23-17(26-27)24-16(29)12(3)28-11(2)14(19)15(25-28)18(20,21)22/h4-7,9,12H,8H2,1-3H3,(H,24,26,29)
InChIKeyNLEDLDZSIYRSPJ-UHFFFAOYSA-N
XLogP4.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532602
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532900
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531671
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 19394748
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19532640
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532573
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19532561
4-bromo-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481077

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19532570) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1ccc(Cn2cnc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C)n2)cc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is NLEDLDZSIYRSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N6O/c1-10-4-6-13(7-5-10)8-27-9-23-17(26-27)24-16(29)12(3)28-11(2)14(19)15(25-28)18(20,21)22/h4-7,9,12H,8H2,1-3H3,(H,24,26,29).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 471.28 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19532570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).