3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione

C20H16N4O4 — CID 87749704

IUPAC3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(O)c2)c(Nc2ccc(O)c(-n3cccn3)c2)c1=O
InChIInChI=1S/C20H16N4O4/c25-14-4-1-3-12(9-14)11-21-17-18(20(28)19(17)27)23-13-5-6-16(26)15(10-13)24-8-2-7-22-24/h1-10,21,23,25-26H,11H2
InChIKeyHIERIUZMYLYUJL-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.24
Rot. Bonds6

About 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione

3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 87749704) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione
PubChem CID87749704
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(O)c2)c(Nc2ccc(O)c(-n3cccn3)c2)c1=O
InChIInChI=1S/C20H16N4O4/c25-14-4-1-3-12(9-14)11-21-17-18(20(28)19(17)27)23-13-5-6-16(26)15(10-13)24-8-2-7-22-24/h1-10,21,23,25-26H,11H2
InChIKeyHIERIUZMYLYUJL-UHFFFAOYSA-N
XLogP2.24
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenol
CID 47067947
3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 11997157
3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione
CID 11950956
3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 11995668
2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
CID 11951472
3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 123529694
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 19627574
3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
1-[4-[(3-hydroxyphenyl)methylamino]phenyl]imidazolidin-2-one
CID 43724858
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
3-[[2-(pyrazol-1-ylmethyl)anilino]methyl]phenol
CID 43693851

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione (CID 87749704) is 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2cccc(O)c2)c(Nc2ccc(O)c(-n3cccn3)c2)c1=O.
What is the InChIKey of 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is HIERIUZMYLYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c25-14-4-1-3-12(9-14)11-21-17-18(20(28)19(17)27)23-13-5-6-16(26)15(10-13)24-8-2-7-22-24/h1-10,21,23,25-26H,11H2.
What are the key properties of 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione?
3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 376.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87749704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).