3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide

C12H20BrN3O — CID 19561601

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
SMILESCCCCNC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C12H20BrN3O/c1-4-5-7-14-11(17)6-8-16-10(3)12(13)9(2)15-16/h4-8H2,1-3H3,(H,14,17)
InChIKeyJXNKDEBPDVXPRY-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.57
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide (PubChem CID 19561601) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
PubChem CID19561601
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
SMILESCCCCNC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C12H20BrN3O/c1-4-5-7-14-11(17)6-8-16-10(3)12(13)9(2)15-16/h4-8H2,1-3H3,(H,14,17)
InChIKeyJXNKDEBPDVXPRY-UHFFFAOYSA-N
XLogP2.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
CID 19525673
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
CID 4753296
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563996
N-(3-aminopropyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19621093
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 35322613
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
CID 63039957
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-butylacetamide
CID 19520190

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide (CID 19561601) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide is CCCCNC(=O)CCn1nc(C)c(Br)c1C.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide?
The InChIKey is JXNKDEBPDVXPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-5-7-14-11(17)6-8-16-10(3)12(13)9(2)15-16/h4-8H2,1-3H3,(H,14,17).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide has a molecular weight of 302.22 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide is sourced from PubChem (CID 19561601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).