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

C22H32BrN3O — CID 19564301

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)C(C)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C22H32BrN3O/c1-7-14(3)18-9-11-19(12-10-18)20(8-2)24-22(27)15(4)13-26-17(6)21(23)16(5)25-26/h9-12,14-15,20H,7-8,13H2,1-6H3,(H,24,27)
InChIKeyBJMRNEVMTNZWHJ-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.68
Rot. Bonds8

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide (PubChem CID 19564301) has the molecular formula C22H32BrN3O and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide
PubChem CID19564301
Molecular FormulaC22H32BrN3O
Molecular Weight434.42 g/mol
Exact Mass433.17
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)C(C)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C22H32BrN3O/c1-7-14(3)18-9-11-19(12-10-18)20(8-2)24-22(27)15(4)13-26-17(6)21(23)16(5)25-26/h9-12,14-15,20H,7-8,13H2,1-6H3,(H,24,27)
InChIKeyBJMRNEVMTNZWHJ-UHFFFAOYSA-N
XLogP5.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]acetamide
CID 19525503
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 39854755
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(1-phenylpropyl)acetamide
CID 19525500
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-2-methylpropanamide
CID 19564273
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19564213
N-[1-(4-butan-2-ylphenyl)propyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19533983
2-methyl-N-[1-(4-methylphenyl)propyl]butanamide
CID 134024126
3-(4-bromopyrazol-1-yl)-2-methyl-N-[1-(4-methylphenyl)propyl]propanamide
CID 19564662
(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 39891789
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methylphenyl)-2-methylpropanamide
CID 19564210
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865310
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19564218

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide (CID 19564301) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide is CCC(C)c1ccc(C(CC)NC(=O)C(C)Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide?
The InChIKey is BJMRNEVMTNZWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O/c1-7-14(3)18-9-11-19(12-10-18)20(8-2)24-22(27)15(4)13-26-17(6)21(23)16(5)25-26/h9-12,14-15,20H,7-8,13H2,1-6H3,(H,24,27).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide has a molecular weight of 434.42 g/mol, XLogP of 5.68, 8 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-[1-(4-butan-2-ylphenyl)propyl]-2-methylpropanamide is sourced from PubChem (CID 19564301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).