2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C24H15N3O8 — CID 75491609

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2cnn3cccnc23)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C24H15N3O8/c28-13-3-2-10(6-14(13)29)22-21(33)20(32)19-15(30)8-16-18(23(19)35-22)11(7-17(31)34-16)12-9-26-27-5-1-4-25-24(12)27/h1-6,8-9,11,28-30,33H,7H2
InChIKeyIBZIDKRDICLJMD-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.77
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 75491609) has the molecular formula C24H15N3O8 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID75491609
Molecular FormulaC24H15N3O8
Molecular Weight473.40 g/mol
Exact Mass473.09
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2cnn3cccnc23)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C24H15N3O8/c28-13-3-2-10(6-14(13)29)22-21(33)20(32)19-15(30)8-16-18(23(19)35-22)11(7-17(31)34-16)12-9-26-27-5-1-4-25-24(12)27/h1-6,8-9,11,28-30,33H,7H2
InChIKeyIBZIDKRDICLJMD-UHFFFAOYSA-N
XLogP2.77
TPSA167.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 75491609) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1CC(c2cnn3cccnc23)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is IBZIDKRDICLJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O8/c28-13-3-2-10(6-14(13)29)22-21(33)20(32)19-15(30)8-16-18(23(19)35-22)11(7-17(31)34-16)12-9-26-27-5-1-4-25-24(12)27/h1-6,8-9,11,28-30,33H,7H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 473.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-pyrazolo[1,5-a]pyrimidin-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 75491609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).