2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

C11H9BrN2O3 — CID 115068738

IUPAC2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c[nH]n(-c2ccccc2Br)c1=O
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-2-4-9(8)14-11(17)7(6-13-14)5-10(15)16/h1-4,6,13H,5H2,(H,15,16)
InChIKeyXCDDBQJSMNQLRM-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.56
Rot. Bonds3

About 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 115068738) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID115068738
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c[nH]n(-c2ccccc2Br)c1=O
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-2-4-9(8)14-11(17)7(6-13-14)5-10(15)16/h1-4,6,13H,5H2,(H,15,16)
InChIKeyXCDDBQJSMNQLRM-UHFFFAOYSA-N
XLogP1.56
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one
CID 115068733
2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125454463
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
2-[2-(2-bromophenyl)pyrazol-3-yl]acetic acid
CID 83904762
2-phenyl-4-prop-2-enyl-1H-pyrazol-3-one
CID 91335498
4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123340
2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888982
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117123721
3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 115068713
3-(3-bromo-2-oxo-1-pyridinyl)propanoic acid
CID 82146616
2-(3-bromo-2-ethylsulfanylphenyl)acetic acid
CID 91880396
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 115068738) is 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is O=C(O)Cc1c[nH]n(-c2ccccc2Br)c1=O.
What is the InChIKey of 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is XCDDBQJSMNQLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-3-1-2-4-9(8)14-11(17)7(6-13-14)5-10(15)16/h1-4,6,13H,5H2,(H,15,16).
What are the key properties of 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 297.11 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115068738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).