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

C15H17BrF3N5O3 — CID 19551888

IUPACmethyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C(=O)OC)n1
InChIInChI=1S/C15H17BrF3N5O3/c1-4-23-7-9(12(21-23)14(26)27-3)20-10(25)5-6-24-8(2)11(16)13(22-24)15(17,18)19/h7H,4-6H2,1-3H3,(H,20,25)
InChIKeyBYPKUQBWOTVBFE-UHFFFAOYSA-N
MW452.23 g/mol
LogP3.00
Rot. Bonds6

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

methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19551888) has the molecular formula C15H17BrF3N5O3 and a molecular weight of 452.23 g/mol. Its IUPAC name is methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19551888
Molecular FormulaC15H17BrF3N5O3
Molecular Weight452.23 g/mol
Exact Mass451.05
IUPAC Namemethyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C(=O)OC)n1
InChIInChI=1S/C15H17BrF3N5O3/c1-4-23-7-9(12(21-23)14(26)27-3)20-10(25)5-6-24-8(2)11(16)13(22-24)15(17,18)19/h7H,4-6H2,1-3H3,(H,20,25)
InChIKeyBYPKUQBWOTVBFE-UHFFFAOYSA-N
XLogP3.00
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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

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Related Compounds

propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19557921
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19550194
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
methyl 1-ethyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazole-3-carboxylate
CID 19522014
methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19517919
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19551924
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide
CID 19551944
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-methylpyrazole-5-carboxamide
CID 19412305
methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19480542
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19532027
methyl 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-3-carboxylate
CID 19341558

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate (CID 19551888) is methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is BYPKUQBWOTVBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5O3/c1-4-23-7-9(12(21-23)14(26)27-3)20-10(25)5-6-24-8(2)11(16)13(22-24)15(17,18)19/h7H,4-6H2,1-3H3,(H,20,25).
What are the key properties of methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 452.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19551888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).