2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid

C12H11BrN2O3 — CID 63276605

IUPAC2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
SMILESO=C(O)CC1=NN(Cc2cccc(Br)c2)C(=O)C1
InChIInChI=1S/C12H11BrN2O3/c13-9-3-1-2-8(4-9)7-15-11(16)5-10(14-15)6-12(17)18/h1-4H,5-7H2,(H,17,18)
InChIKeyJELNMFMUTHFROP-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.01
Rot. Bonds4

About 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid

2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid (PubChem CID 63276605) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
PubChem CID63276605
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
SMILESO=C(O)CC1=NN(Cc2cccc(Br)c2)C(=O)C1
InChIInChI=1S/C12H11BrN2O3/c13-9-3-1-2-8(4-9)7-15-11(16)5-10(14-15)6-12(17)18/h1-4H,5-7H2,(H,17,18)
InChIKeyJELNMFMUTHFROP-UHFFFAOYSA-N
XLogP2.01
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 55172217
2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
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2-(1-ethyl-5-oxo-4H-pyrazol-3-yl)acetic acid
CID 61264165
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143
2-(3-bromophenyl)acetate
CID 3608673
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid (CID 63276605) is 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid is O=C(O)CC1=NN(Cc2cccc(Br)c2)C(=O)C1.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid?
The InChIKey is JELNMFMUTHFROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-9-3-1-2-8(4-9)7-15-11(16)5-10(14-15)6-12(17)18/h1-4H,5-7H2,(H,17,18).
What are the key properties of 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid?
2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid has a molecular weight of 311.13 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]-5-oxo-4H-pyrazol-3-yl]acetic acid is sourced from PubChem (CID 63276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).