2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide

C17H20BrF3N4O — CID 19523000

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1
InChIInChI=1S/C17H20BrF3N4O/c1-4-24(5-2)13-8-6-12(7-9-13)22-14(26)10-25-11(3)15(18)16(23-25)17(19,20)21/h6-9H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyCBYJKADVAWQJJU-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.46
Rot. Bonds6

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide (PubChem CID 19523000) has the molecular formula C17H20BrF3N4O and a molecular weight of 433.27 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide
PubChem CID19523000
Molecular FormulaC17H20BrF3N4O
Molecular Weight433.27 g/mol
Exact Mass432.08
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1
InChIInChI=1S/C17H20BrF3N4O/c1-4-24(5-2)13-8-6-12(7-9-13)22-14(26)10-25-11(3)15(18)16(23-25)17(19,20)21/h6-9H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyCBYJKADVAWQJJU-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
N-[4-(diethylamino)phenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522697
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 19523268
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1080175
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide
CID 19523233
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 19523062
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19523174
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19550163
ethyl 5-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19523225
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19523127
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19523006
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide (CID 19523000) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide?
The InChIKey is CBYJKADVAWQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N4O/c1-4-24(5-2)13-8-6-12(7-9-13)22-14(26)10-25-11(3)15(18)16(23-25)17(19,20)21/h6-9H,4-5,10H2,1-3H3,(H,22,26).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide has a molecular weight of 433.27 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 19523000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).