N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

C10H13BrF3N3O — CID 19330105

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESCc1nn(CCCNC(=O)C(F)(F)F)c(C)c1Br
InChIInChI=1S/C10H13BrF3N3O/c1-6-8(11)7(2)17(16-6)5-3-4-15-9(18)10(12,13)14/h3-5H2,1-2H3,(H,15,18)
InChIKeyWJFAVNBNYXSIOF-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.33
Rot. Bonds4

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 19330105) has the molecular formula C10H13BrF3N3O and a molecular weight of 328.13 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID19330105
Molecular FormulaC10H13BrF3N3O
Molecular Weight328.13 g/mol
Exact Mass327.02
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESCc1nn(CCCNC(=O)C(F)(F)F)c(C)c1Br
InChIInChI=1S/C10H13BrF3N3O/c1-6-8(11)7(2)17(16-6)5-3-4-15-9(18)10(12,13)14/h3-5H2,1-2H3,(H,15,18)
InChIKeyWJFAVNBNYXSIOF-UHFFFAOYSA-N
XLogP2.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 19330105) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is Cc1nn(CCCNC(=O)C(F)(F)F)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is WJFAVNBNYXSIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O/c1-6-8(11)7(2)17(16-6)5-3-4-15-9(18)10(12,13)14/h3-5H2,1-2H3,(H,15,18).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 328.13 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19330105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).