5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid

C14H13N3O4 — CID 76899890

IUPAC5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
SMILESCn1nccc1C=CC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H13N3O4/c1-17-9(6-7-15-17)2-5-13(19)16-12-4-3-10(18)8-11(12)14(20)21/h2-8,18H,1H3,(H,16,19)(H,20,21)
InChIKeyNSNOGQYEEUYRQF-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.48
Rot. Bonds4

About 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid

5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid (PubChem CID 76899890) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
PubChem CID76899890
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
SMILESCn1nccc1C=CC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H13N3O4/c1-17-9(6-7-15-17)2-5-13(19)16-12-4-3-10(18)8-11(12)14(20)21/h2-8,18H,1H3,(H,16,19)(H,20,21)
InChIKeyNSNOGQYEEUYRQF-UHFFFAOYSA-N
XLogP1.48
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43356599
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
CID 4970883
(E)-3-(2-methylpyrazol-3-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
CID 78928294
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-hydroxybenzoic acid
CID 66127110
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
CID 98831141
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid (CID 76899890) is 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid is Cn1nccc1C=CC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid?
The InChIKey is NSNOGQYEEUYRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-17-9(6-7-15-17)2-5-13(19)16-12-4-3-10(18)8-11(12)14(20)21/h2-8,18H,1H3,(H,16,19)(H,20,21).
What are the key properties of 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid?
5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 76899890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).