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

C17H23BrF3N5O — CID 19535998

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1nc(C)c(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c1C
InChIInChI=1S/C17H23BrF3N5O/c1-7-25-10(3)13(9(2)22-25)8-24(6)16(27)12(5)26-11(4)14(18)15(23-26)17(19,20)21/h12H,7-8H2,1-6H3
InChIKeyRPOXCQXMCDPEDZ-UHFFFAOYSA-N
MW450.30 g/mol
LogP4.03
Rot. Bonds5

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide (PubChem CID 19535998) has the molecular formula C17H23BrF3N5O and a molecular weight of 450.30 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
PubChem CID19535998
Molecular FormulaC17H23BrF3N5O
Molecular Weight450.30 g/mol
Exact Mass449.10
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1nc(C)c(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c1C
InChIInChI=1S/C17H23BrF3N5O/c1-7-25-10(3)13(9(2)22-25)8-24(6)16(27)12(5)26-11(4)14(18)15(23-26)17(19,20)21/h12H,7-8H2,1-6H3
InChIKeyRPOXCQXMCDPEDZ-UHFFFAOYSA-N
XLogP4.03
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpropanamide
CID 19536002
(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-chloro-3,5-dimethylpyrazol-1-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2-dimethylpropanamide
CID 19540193
(2R)-N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 51390145
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]propanamide
CID 19532635
4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
CID 4770975
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methylpropanamide
CID 19536059
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
CID 118104931
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 4768666
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylpropanamide
CID 19460697
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19532411
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide (CID 19535998) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide is CCn1nc(C)c(CN(C)C(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide?
The InChIKey is RPOXCQXMCDPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3N5O/c1-7-25-10(3)13(9(2)22-25)8-24(6)16(27)12(5)26-11(4)14(18)15(23-26)17(19,20)21/h12H,7-8H2,1-6H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide has a molecular weight of 450.30 g/mol, XLogP of 4.03, 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-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 19535998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).