3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide

C17H21BrF3N5O — CID 19556247

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
SMILESCCn1cc(CNC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C)n1
InChIInChI=1S/C17H21BrF3N5O/c1-3-25-9-12(10(2)23-25)8-22-13(27)6-7-26-15(11-4-5-11)14(18)16(24-26)17(19,20)21/h9,11H,3-8H2,1-2H3,(H,22,27)
InChIKeyMMXOLEJHBHQFFF-UHFFFAOYSA-N
MW448.29 g/mol
LogP3.77
Rot. Bonds7

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide (PubChem CID 19556247) has the molecular formula C17H21BrF3N5O and a molecular weight of 448.29 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
PubChem CID19556247
Molecular FormulaC17H21BrF3N5O
Molecular Weight448.29 g/mol
Exact Mass447.09
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
SMILESCCn1cc(CNC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C)n1
InChIInChI=1S/C17H21BrF3N5O/c1-3-25-9-12(10(2)23-25)8-22-13(27)6-7-26-15(11-4-5-11)14(18)16(24-26)17(19,20)21/h9,11H,3-8H2,1-2H3,(H,22,27)
InChIKeyMMXOLEJHBHQFFF-UHFFFAOYSA-N
XLogP3.77
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19556244
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19550194
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519700
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
CID 19328107
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19519711
propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19556262
3-(4-bromo-3-methylpyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19584398
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19532762
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19556451
(2R)-2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 51390015
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide (CID 19556247) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide is CCn1cc(CNC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C)n1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide?
The InChIKey is MMXOLEJHBHQFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3N5O/c1-3-25-9-12(10(2)23-25)8-22-13(27)6-7-26-15(11-4-5-11)14(18)16(24-26)17(19,20)21/h9,11H,3-8H2,1-2H3,(H,22,27).
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide has a molecular weight of 448.29 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 19556247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).