2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid

C13H14N4O4 — CID 104833703

IUPAC2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1nccc1CNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H14N4O4/c1-17-8(5-6-15-17)7-14-13(21)16-10-4-2-3-9(11(10)18)12(19)20/h2-6,18H,7H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyZSGYXIASGPJHOQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.15
Rot. Bonds4

About 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid

2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 104833703) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID104833703
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1nccc1CNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H14N4O4/c1-17-8(5-6-15-17)7-14-13(21)16-10-4-2-3-9(11(10)18)12(19)20/h2-6,18H,7H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyZSGYXIASGPJHOQ-UHFFFAOYSA-N
XLogP1.15
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
1-[(2-methylpyrazol-3-yl)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75507942
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303675
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid (CID 104833703) is 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid is Cn1nccc1CNC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is ZSGYXIASGPJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-17-8(5-6-15-17)7-14-13(21)16-10-4-2-3-9(11(10)18)12(19)20/h2-6,18H,7H2,1H3,(H,19,20)(H2,14,16,21).
What are the key properties of 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 104833703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).