4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid

C11H18BrN3O2 — CID 104681049

IUPAC4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid
SMILESCCn1nc(C)c(Br)c1CC(CCN)C(=O)O
InChIInChI=1S/C11H18BrN3O2/c1-3-15-9(10(12)7(2)14-15)6-8(4-5-13)11(16)17/h8H,3-6,13H2,1-2H3,(H,16,17)
InChIKeySUIRWAGDKVNZFR-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.57
Rot. Bonds6

About 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid

4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid (PubChem CID 104681049) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid
PubChem CID104681049
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid
SMILESCCn1nc(C)c(Br)c1CC(CCN)C(=O)O
InChIInChI=1S/C11H18BrN3O2/c1-3-15-9(10(12)7(2)14-15)6-8(4-5-13)11(16)17/h8H,3-6,13H2,1-2H3,(H,16,17)
InChIKeySUIRWAGDKVNZFR-UHFFFAOYSA-N
XLogP1.57
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
CID 104681014
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578138
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
CID 79431391
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355449
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
CID 116574171
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid (CID 104681049) is 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid is CCn1nc(C)c(Br)c1CC(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid?
The InChIKey is SUIRWAGDKVNZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-3-15-9(10(12)7(2)14-15)6-8(4-5-13)11(16)17/h8H,3-6,13H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid?
4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid has a molecular weight of 304.19 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid is sourced from PubChem (CID 104681049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).