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

C13H15BrF3N5O — CID 2860962

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H15BrF3N5O/c1-9-11(14)12(13(15,16)17)20-22(9)7-10(23)19-3-2-5-21-6-4-18-8-21/h4,6,8H,2-3,5,7H2,1H3,(H,19,23)
InChIKeyCENWOLFYXIFERL-UHFFFAOYSA-N
MW394.20 g/mol
LogP2.38
Rot. Bonds6

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 2860962) has the molecular formula C13H15BrF3N5O and a molecular weight of 394.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID2860962
Molecular FormulaC13H15BrF3N5O
Molecular Weight394.20 g/mol
Exact Mass393.04
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H15BrF3N5O/c1-9-11(14)12(13(15,16)17)20-22(9)7-10(23)19-3-2-5-21-6-4-18-8-21/h4,6,8H,2-3,5,7H2,1H3,(H,19,23)
InChIKeyCENWOLFYXIFERL-UHFFFAOYSA-N
XLogP2.38
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-{2-[1-(cyclopropylmethyl)-5-methyl-1H-imidazol-2-yl]ethyl}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 91911715
3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297974
2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}propanamide
CID 72899172
N-{2-[1-(2-methoxyethyl)-5-methyl-1H-imidazol-2-yl]ethyl}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 91911703
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 92553785
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 110226389
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1H-imidazol-2-ylmethyl)propanamide
CID 110243350
N-[2-(2-cyclobutyl-5-methylimidazol-1-yl)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 124048967
N-{2-[5-Methyl-1-(propan-2-YL)-1H-imidazol-2-YL]ethyl}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetamide
CID 124078818
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 3639429
N-[3-(1H-imidazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3106238
4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide
CID 138013801

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 2860962) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCCn1ccnc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is CENWOLFYXIFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N5O/c1-9-11(14)12(13(15,16)17)20-22(9)7-10(23)19-3-2-5-21-6-4-18-8-21/h4,6,8H,2-3,5,7H2,1H3,(H,19,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 394.20 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 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-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 2860962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).