2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C13H14N2O4 — CID 170921455

IUPAC2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]n(Cc2ccccc2)c(=O)c1CCO
InChIInChI=1S/C13H14N2O4/c16-7-6-10-11(13(18)19)14-15(12(10)17)8-9-4-2-1-3-5-9/h1-5,14,16H,6-8H2,(H,18,19)
InChIKeySZJJFTKZGSFTPR-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.46
Rot. Bonds5

About 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 170921455) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID170921455
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]n(Cc2ccccc2)c(=O)c1CCO
InChIInChI=1S/C13H14N2O4/c16-7-6-10-11(13(18)19)14-15(12(10)17)8-9-4-2-1-3-5-9/h1-5,14,16H,6-8H2,(H,18,19)
InChIKeySZJJFTKZGSFTPR-UHFFFAOYSA-N
XLogP0.46
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 115068932
2-benzyl-5-methyl-1H-pyrazol-3-one;ethane
CID 143774667
2,6-dibenzyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67373232
2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136999526
formaldehyde;2-phenylethanol
CID 143785167
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
2,4-dioxo-5-(2-phenylethyl)-1H-pyrimidine-6-carboxylic acid
CID 71816172
2-benzyl-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10399459
2-benzyl-5-methyl-1H-pyrazol-3-one
CID 2384263
3-benzyl-2-(4-chlorophenyl)-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
CID 91912057
2-(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)-N-methylacetamide
CID 67356813
potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23664804

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 170921455) is 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]n(Cc2ccccc2)c(=O)c1CCO.
What is the InChIKey of 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is SZJJFTKZGSFTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-7-6-10-11(13(18)19)14-15(12(10)17)8-9-4-2-1-3-5-9/h1-5,14,16H,6-8H2,(H,18,19).
What are the key properties of 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 170921455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).