5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid

C14H12N4O5 — CID 168560124

IUPAC5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)cc2cn[nH]c12
InChIInChI=1S/C14H12N4O5/c19-2-1-18-11(20)5-10(13(18)21)16-8-3-7-6-15-17-12(7)9(4-8)14(22)23/h3-6,16,19H,1-2H2,(H,15,17)(H,22,23)
InChIKeyLTAOLEGKHHTRHN-UHFFFAOYSA-N
MW316.27 g/mol
LogP-0.08
Rot. Bonds5

About 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid

5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid (PubChem CID 168560124) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid
PubChem CID168560124
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)cc2cn[nH]c12
InChIInChI=1S/C14H12N4O5/c19-2-1-18-11(20)5-10(13(18)21)16-8-3-7-6-15-17-12(7)9(4-8)14(22)23/h3-6,16,19H,1-2H2,(H,15,17)(H,22,23)
InChIKeyLTAOLEGKHHTRHN-UHFFFAOYSA-N
XLogP-0.08
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
1-(2-hydroxyethyl)-3-[(1-propan-2-ylindazol-5-yl)amino]pyrrole-2,5-dione
CID 168557884
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
CID 168560486
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
5-fluoro-1H-indazole-7-carboxylic acid
CID 76846417

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid?
The IUPAC name of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid (CID 168560124) is 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid?
The canonical SMILES for 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid is O=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)cc2cn[nH]c12.
What is the InChIKey of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid?
The InChIKey is LTAOLEGKHHTRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c19-2-1-18-11(20)5-10(13(18)21)16-8-3-7-6-15-17-12(7)9(4-8)14(22)23/h3-6,16,19H,1-2H2,(H,15,17)(H,22,23).
What are the key properties of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid?
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid has a molecular weight of 316.27 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 168560124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).