2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one

C30H33N3O6 — CID 24833826

IUPAC2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/C23H27N3O2.C7H6O4/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19;8-4-1-2-6(9)5(3-4)7(10)11/h4-13,18,22H,14-16H2,1-3H3;1-3,8-9H,(H,10,11)
InChIKeyOAZJUYSBMMOEFC-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.24
Rot. Bonds5

About 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one

2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one (PubChem CID 24833826) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one
PubChem CID24833826
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/C23H27N3O2.C7H6O4/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19;8-4-1-2-6(9)5(3-4)7(10)11/h4-13,18,22H,14-16H2,1-3H3;1-3,8-9H,(H,10,11)
InChIKeyOAZJUYSBMMOEFC-UHFFFAOYSA-N
XLogP4.24
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one (CID 24833826) is 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one is Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C.O=C(O)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one?
The InChIKey is OAZJUYSBMMOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C7H6O4/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19;8-4-1-2-6(9)5(3-4)7(10)11/h4-13,18,22H,14-16H2,1-3H3;1-3,8-9H,(H,10,11).
What are the key properties of 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one?
2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one has a molecular weight of 531.61 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzoic acid;1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 24833826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).