2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid

C11H10N2O4 — CID 115068907

IUPAC2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c[nH]n(Cc2ccccc2O)c1=O
InChIInChI=1S/C11H10N2O4/c14-9-4-2-1-3-7(9)6-13-10(15)8(5-12-13)11(16)17/h1-5,12,14H,6H2,(H,16,17)
InChIKeyCXYMBYXHSGIXKU-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.63
Rot. Bonds3

About 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid

2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 115068907) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID115068907
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c[nH]n(Cc2ccccc2O)c1=O
InChIInChI=1S/C11H10N2O4/c14-9-4-2-1-3-7(9)6-13-10(15)8(5-12-13)11(16)17/h1-5,12,14H,6H2,(H,16,17)
InChIKeyCXYMBYXHSGIXKU-UHFFFAOYSA-N
XLogP0.63
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068896
ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate
CID 82995614
2-hydroxybenzoic acid;2-(2-hydroxyphenyl)acetic acid
CID 70273337
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 115069637
2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 43470471
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
benzene-1,2-diol;phthalic acid
CID 160861167
2-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
CID 83822306
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid (CID 115068907) is 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid is O=C(O)c1c[nH]n(Cc2ccccc2O)c1=O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is CXYMBYXHSGIXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-9-4-2-1-3-7(9)6-13-10(15)8(5-12-13)11(16)17/h1-5,12,14H,6H2,(H,16,17).
What are the key properties of 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 115068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).