2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid

C11H10BrN3O2 — CID 117476951

IUPAC2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C11H10BrN3O2/c12-8-5-14-15(6-8)9-3-1-7(2-4-9)10(13)11(16)17/h1-6,10H,13H2,(H,16,17)
InChIKeyGXGBRPNEEITVSU-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.72
Rot. Bonds3

About 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid

2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid (PubChem CID 117476951) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid
PubChem CID117476951
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C11H10BrN3O2/c12-8-5-14-15(6-8)9-3-1-7(2-4-9)10(13)11(16)17/h1-6,10H,13H2,(H,16,17)
InChIKeyGXGBRPNEEITVSU-UHFFFAOYSA-N
XLogP1.72
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-amino-5-(4-bromopyrazol-1-yl)benzoic acid
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4-(4-bromopyrazol-1-yl)benzenecarbothioamide
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4-(4-bromopyrazol-1-yl)-N-methylbenzamide
CID 47027650
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanol
CID 117420978
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 63816251
N-[4-(4-bromopyrazol-1-yl)phenyl]formamide
CID 168652639
2-amino-5-(4-bromopyrazol-1-yl)phenol
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(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
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CID 117445633

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid (CID 117476951) is 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid is NC(C(=O)O)c1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid?
The InChIKey is GXGBRPNEEITVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-8-5-14-15(6-8)9-3-1-7(2-4-9)10(13)11(16)17/h1-6,10H,13H2,(H,16,17).
What are the key properties of 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid?
2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid has a molecular weight of 296.12 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 117476951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).