11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one

C22H21N3O3 — CID 164576309

IUPAC11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc(O)c(O)c1
InChIInChI=1S/C22H21N3O3/c1-22(2)8-15-21(18(28)9-22)19(11-3-6-16(26)17(27)7-11)20-12-10-23-25-13(12)4-5-14(20)24-15/h3-7,10,19,24,26-27H,8-9H2,1-2H3,(H,23,25)
InChIKeyROYBFXUCKBLIDD-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.17
Rot. Bonds1

About 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one

11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one (PubChem CID 164576309) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one.

Molecular Properties

Compound Name11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
PubChem CID164576309
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc(O)c(O)c1
InChIInChI=1S/C22H21N3O3/c1-22(2)8-15-21(18(28)9-22)19(11-3-6-16(26)17(27)7-11)20-12-10-23-25-13(12)4-5-14(20)24-15/h3-7,10,19,24,26-27H,8-9H2,1-2H3,(H,23,25)
InChIKeyROYBFXUCKBLIDD-UHFFFAOYSA-N
XLogP4.17
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The IUPAC name of 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one (CID 164576309) is 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one.
What is the SMILES notation for 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The canonical SMILES for 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc(O)c(O)c1.
What is the InChIKey of 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The InChIKey is ROYBFXUCKBLIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-22(2)8-15-21(18(28)9-22)19(11-3-6-16(26)17(27)7-11)20-12-10-23-25-13(12)4-5-14(20)24-15/h3-7,10,19,24,26-27H,8-9H2,1-2H3,(H,23,25).
What are the key properties of 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one has a molecular weight of 375.43 g/mol, XLogP of 4.17, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dihydroxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one is sourced from PubChem (CID 164576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).