4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C28H26N4O4 — CID 15955626

IUPAC4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H26N4O4/c1-17-24(27(35)31(29-17)20-10-6-4-7-11-20)26(19-14-15-22(33)23(34)16-19)25-18(2)30(3)32(28(25)36)21-12-8-5-9-13-21/h4-16,26,29,33-34H,1-3H3
InChIKeyYNFORCKFABFESA-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.86
Rot. Bonds5

About 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 15955626) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID15955626
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H26N4O4/c1-17-24(27(35)31(29-17)20-10-6-4-7-11-20)26(19-14-15-22(33)23(34)16-19)25-18(2)30(3)32(28(25)36)21-12-8-5-9-13-21/h4-16,26,29,33-34H,1-3H3
InChIKeyYNFORCKFABFESA-UHFFFAOYSA-N
XLogP3.86
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 15955626) is 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YNFORCKFABFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-17-24(27(35)31(29-17)20-10-6-4-7-11-20)26(19-14-15-22(33)23(34)16-19)25-18(2)30(3)32(28(25)36)21-12-8-5-9-13-21/h4-16,26,29,33-34H,1-3H3.
What are the key properties of 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 482.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 15955626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).