methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate

C15H17BrF3N5O3 — CID 110280779

IUPACmethyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c(C)nn1C
InChIInChI=1S/C15H17BrF3N5O3/c1-6-10(11(14(26)27-5)23(4)21-6)20-13(25)8(3)24-7(2)9(16)12(22-24)15(17,18)19/h8H,1-5H3,(H,20,25)
InChIKeyBJIAWLVMPXKYOC-UHFFFAOYSA-N
MW452.23 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 110280779) has the molecular formula C15H17BrF3N5O3 and a molecular weight of 452.23 g/mol. Its IUPAC name is methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID110280779
Molecular FormulaC15H17BrF3N5O3
Molecular Weight452.23 g/mol
Exact Mass451.05
IUPAC Namemethyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c(C)nn1C
InChIInChI=1S/C15H17BrF3N5O3/c1-6-10(11(14(26)27-5)23(4)21-6)20-13(25)8(3)24-7(2)9(16)12(22-24)15(17,18)19/h8H,1-5H3,(H,20,25)
InChIKeyBJIAWLVMPXKYOC-UHFFFAOYSA-N
XLogP3.00
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280778
methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate
CID 110280782
(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-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532570
methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748793
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532602
4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
CID 4770975
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 110278313
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19532411
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate (CID 110280779) is methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c(C)nn1C.
What is the InChIKey of methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is BJIAWLVMPXKYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5O3/c1-6-10(11(14(26)27-5)23(4)21-6)20-13(25)8(3)24-7(2)9(16)12(22-24)15(17,18)19/h8H,1-5H3,(H,20,25).
What are the key properties of methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 452.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 110280779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).