3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid

C12H12BrN3O2 — CID 117494740

IUPAC3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(-n2nccc2Br)cc1
InChIInChI=1S/C12H12BrN3O2/c13-11-5-6-15-16(11)9-3-1-8(2-4-9)10(7-14)12(17)18/h1-6,10H,7,14H2,(H,17,18)
InChIKeyYRJUJOFPAMIHJQ-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.76
Rot. Bonds4

About 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid

3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid (PubChem CID 117494740) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid
PubChem CID117494740
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(-n2nccc2Br)cc1
InChIInChI=1S/C12H12BrN3O2/c13-11-5-6-15-16(11)9-3-1-8(2-4-9)10(7-14)12(17)18/h1-6,10H,7,14H2,(H,17,18)
InChIKeyYRJUJOFPAMIHJQ-UHFFFAOYSA-N
XLogP1.76
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid (CID 117494740) is 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(-n2nccc2Br)cc1.
What is the InChIKey of 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid?
The InChIKey is YRJUJOFPAMIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-11-5-6-15-16(11)9-3-1-8(2-4-9)10(7-14)12(17)18/h1-6,10H,7,14H2,(H,17,18).
What are the key properties of 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid?
3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid has a molecular weight of 310.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(5-bromopyrazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117494740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).