2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid

C11H10BrN3O2 — CID 115069491

IUPAC2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid
SMILESNc1c(CC(=O)O)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2/c12-8-1-3-9(4-2-8)15-11(13)7(6-14-15)5-10(16)17/h1-4,6H,5,13H2,(H,16,17)
InChIKeyNCDJYTAYLVPTBV-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.84
Rot. Bonds3

About 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid

2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid (PubChem CID 115069491) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid
PubChem CID115069491
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid
SMILESNc1c(CC(=O)O)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2/c12-8-1-3-9(4-2-8)15-11(13)7(6-14-15)5-10(16)17/h1-4,6H,5,13H2,(H,16,17)
InChIKeyNCDJYTAYLVPTBV-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-amino-1-(4-chlorophenyl)pyrazol-4-yl]acetic acid
CID 115069490
[1-(4-bromophenyl)-5-fluoropyrazol-4-yl]methanamine
CID 115050299
[5-amino-1-(4-methylphenyl)pyrazol-4-yl]methanol
CID 115069463
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
2-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanol
CID 115069471
2-[5-fluoro-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 115040037
5-amino-1-(4-bromophenyl)-4-cyanopyrazole-3-carboxylic acid
CID 13426030
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
2-[5-amino-1-(4-hydroxyphenyl)pyrazol-4-yl]acetonitrile
CID 131484759
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole
CID 66439260
2-[5-methoxy-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 115069138

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid (CID 115069491) is 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid is Nc1c(CC(=O)O)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid?
The InChIKey is NCDJYTAYLVPTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-8-1-3-9(4-2-8)15-11(13)7(6-14-15)5-10(16)17/h1-4,6H,5,13H2,(H,16,17).
What are the key properties of 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid?
2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid has a molecular weight of 296.12 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-(4-bromophenyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115069491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).