5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid

C13H14N4O4 — CID 106215657

IUPAC5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(O)cc1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C13H14N4O4/c1-7(8-5-14-15-6-8)16-13(21)17-11-3-2-9(18)4-10(11)12(19)20/h2-7,18H,1H3,(H,14,15)(H,19,20)(H2,16,17,21)
InChIKeyYLKQABRDCYHALX-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.70
Rot. Bonds4

About 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid

5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 106215657) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
PubChem CID106215657
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(O)cc1C(=O)O)c1cn[nH]c1
InChIInChI=1S/C13H14N4O4/c1-7(8-5-14-15-6-8)16-13(21)17-11-3-2-9(18)4-10(11)12(19)20/h2-7,18H,1H3,(H,14,15)(H,19,20)(H2,16,17,21)
InChIKeyYLKQABRDCYHALX-UHFFFAOYSA-N
XLogP1.70
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 106215507
2-amino-5-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208042
1-(3-methoxyphenyl)-3-[1-(1H-pyrazol-4-yl)ethyl]urea
CID 103853156
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
CID 61405929
3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
CID 106208660
5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337
2-chloro-4-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]carbamoylamino]benzamide
CID 97244800
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-hydroxybenzoic acid
CID 61478806
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114159367
2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid (CID 106215657) is 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1ccc(O)cc1C(=O)O)c1cn[nH]c1.
What is the InChIKey of 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is YLKQABRDCYHALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7(8-5-14-15-6-8)16-13(21)17-11-3-2-9(18)4-10(11)12(19)20/h2-7,18H,1H3,(H,14,15)(H,19,20)(H2,16,17,21).
What are the key properties of 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid?
5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106215657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).