3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

C19H17N5O3 — CID 123690484

IUPAC3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESNc1n[nH]c2ccc(Nc3c(NCCc4cccc(O)c4)c(=O)c3=O)cc12
InChIInChI=1S/C19H17N5O3/c20-19-13-9-11(4-5-14(13)23-24-19)22-16-15(17(26)18(16)27)21-7-6-10-2-1-3-12(25)8-10/h1-5,8-9,21-22,25H,6-7H2,(H3,20,23,24)
InChIKeyGJNBRWQZTXHKDE-UHFFFAOYSA-N
MW363.38 g/mol
LogP1.84
Rot. Bonds6

About 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 123690484) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID123690484
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESNc1n[nH]c2ccc(Nc3c(NCCc4cccc(O)c4)c(=O)c3=O)cc12
InChIInChI=1S/C19H17N5O3/c20-19-13-9-11(4-5-14(13)23-24-19)22-16-15(17(26)18(16)27)21-7-6-10-2-1-3-12(25)8-10/h1-5,8-9,21-22,25H,6-7H2,(H3,20,23,24)
InChIKeyGJNBRWQZTXHKDE-UHFFFAOYSA-N
XLogP1.84
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 123690484) is 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is Nc1n[nH]c2ccc(Nc3c(NCCc4cccc(O)c4)c(=O)c3=O)cc12.
What is the InChIKey of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is GJNBRWQZTXHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c20-19-13-9-11(4-5-14(13)23-24-19)22-16-15(17(26)18(16)27)21-7-6-10-2-1-3-12(25)8-10/h1-5,8-9,21-22,25H,6-7H2,(H3,20,23,24).
What are the key properties of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 363.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 123690484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).