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

C19H16N4O3 — CID 123529694

IUPAC3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2cccc(O)c2)c(Nc2ccc3[nH]ncc3c2)c1=O
InChIInChI=1S/C19H16N4O3/c24-14-3-1-2-11(8-14)6-7-20-16-17(19(26)18(16)25)22-13-4-5-15-12(9-13)10-21-23-15/h1-5,8-10,20,22,24H,6-7H2,(H,21,23)
InChIKeyCAHKLSVIGROLFL-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.26
Rot. Bonds6

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

3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 123529694) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID123529694
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2cccc(O)c2)c(Nc2ccc3[nH]ncc3c2)c1=O
InChIInChI=1S/C19H16N4O3/c24-14-3-1-2-11(8-14)6-7-20-16-17(19(26)18(16)25)22-13-4-5-15-12(9-13)10-21-23-15/h1-5,8-10,20,22,24H,6-7H2,(H,21,23)
InChIKeyCAHKLSVIGROLFL-UHFFFAOYSA-N
XLogP2.26
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 123690484
3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione
CID 11950956
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 57475513
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
3-[2-[2-(1H-indazol-4-ylamino)ethylamino]ethyl]phenol
CID 54367835
2-(4-hydroxyphenyl)-N-(1H-indazol-5-yl)acetamide
CID 23570801
N-[[3-(difluoromethyl)phenyl]methyl]-1H-indazol-5-amine
CID 115526186
3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione
CID 87749704
2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
CID 11951472
2-chloro-N-[2-(1H-indazol-5-yl)ethyl]acetamide
CID 154880645
N-(4-fluorophenyl)-1H-indazol-5-amine
CID 91229030
N-(2-phenylethyl)-1H-indazole-5-carboxamide
CID 22933558

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione (CID 123529694) is 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2cccc(O)c2)c(Nc2ccc3[nH]ncc3c2)c1=O.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is CAHKLSVIGROLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-14-3-1-2-11(8-14)6-7-20-16-17(19(26)18(16)25)22-13-4-5-15-12(9-13)10-21-23-15/h1-5,8-10,20,22,24H,6-7H2,(H,21,23).
What are the key properties of 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione?
3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 348.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 123529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).