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

C10H16BrN3O2 — CID 104681014

IUPAC4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
SMILESCc1nn(C)c(CC(CCN)C(=O)O)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-6-9(11)8(14(2)13-6)5-7(3-4-12)10(15)16/h7H,3-5,12H2,1-2H3,(H,15,16)
InChIKeyYOZHQQHNKOYAAH-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.08
Rot. Bonds5

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

4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid (PubChem CID 104681014) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
PubChem CID104681014
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
SMILESCc1nn(C)c(CC(CCN)C(=O)O)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-6-9(11)8(14(2)13-6)5-7(3-4-12)10(15)16/h7H,3-5,12H2,1-2H3,(H,15,16)
InChIKeyYOZHQQHNKOYAAH-UHFFFAOYSA-N
XLogP1.08
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid (CID 104681014) is 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid is Cc1nn(C)c(CC(CCN)C(=O)O)c1Br.
What is the InChIKey of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid?
The InChIKey is YOZHQQHNKOYAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-6-9(11)8(14(2)13-6)5-7(3-4-12)10(15)16/h7H,3-5,12H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid?
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid has a molecular weight of 290.16 g/mol, XLogP of 1.08, 5 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-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid is sourced from PubChem (CID 104681014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).