2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

C16H21BrF3N5O — CID 4769925

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c(C)n1
InChIInChI=1S/C16H21BrF3N5O/c1-6-24-8-12(9(2)21-24)7-23(5)15(26)11(4)25-10(3)13(17)14(22-25)16(18,19)20/h8,11H,6-7H2,1-5H3
InChIKeyIQXMMQIAXFVWDI-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (PubChem CID 4769925) has the molecular formula C16H21BrF3N5O and a molecular weight of 436.28 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
PubChem CID4769925
Molecular FormulaC16H21BrF3N5O
Molecular Weight436.28 g/mol
Exact Mass435.09
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c(C)n1
InChIInChI=1S/C16H21BrF3N5O/c1-6-24-8-12(9(2)21-24)7-23(5)15(26)11(4)25-10(3)13(17)14(22-25)16(18,19)20/h8,11H,6-7H2,1-5H3
InChIKeyIQXMMQIAXFVWDI-UHFFFAOYSA-N
XLogP3.72
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4770341
2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-1-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4769927
2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-1-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4770828
2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-1-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4771290
3-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-YL)-1-{4-[(1,5-dimethyl-1H-pyrazol-4-YL)methyl]piperazino}-1-propanone
CID 19575420
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 56781749
3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide
CID 1000446
2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4769280
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4769562
2-(4-bromo-3-methyl-1H-pyrazol-1-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4769622
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4770455
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4770780

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (CID 4769925) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is CCn1cc(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c(C)n1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The InChIKey is IQXMMQIAXFVWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N5O/c1-6-24-8-12(9(2)21-24)7-23(5)15(26)11(4)25-10(3)13(17)14(22-25)16(18,19)20/h8,11H,6-7H2,1-5H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide has a molecular weight of 436.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 4769925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).