2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid

C12H13N3O3 — CID 19624669

IUPAC2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCn1cc(CNc2ccc(O)c(C(=O)O)c2)cn1
InChIInChI=1S/C12H13N3O3/c1-15-7-8(6-14-15)5-13-9-2-3-11(16)10(4-9)12(17)18/h2-4,6-7,13,16H,5H2,1H3,(H,17,18)
InChIKeyWKFIEEXQVPSXFI-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.44
Rot. Bonds4

About 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid

2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 19624669) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID19624669
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCn1cc(CNc2ccc(O)c(C(=O)O)c2)cn1
InChIInChI=1S/C12H13N3O3/c1-15-7-8(6-14-15)5-13-9-2-3-11(16)10(4-9)12(17)18/h2-4,6-7,13,16H,5H2,1H3,(H,17,18)
InChIKeyWKFIEEXQVPSXFI-UHFFFAOYSA-N
XLogP1.44
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 104528491
2-hydroxy-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375361
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 115290303
5-[(2-ethylpyrazol-3-yl)methylamino]-2-hydroxybenzoic acid
CID 19624676
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 28600473
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43725385
N,N-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]pyridine-2-carboxamide
CID 61348905
2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid (CID 19624669) is 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid is Cn1cc(CNc2ccc(O)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is WKFIEEXQVPSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15-7-8(6-14-15)5-13-9-2-3-11(16)10(4-9)12(17)18/h2-4,6-7,13,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid?
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 19624669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).