4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione

C28H22N2O5 — CID 132837476

IUPAC4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione
SMILESCOc1ccc(C(C2=C(O)c3ccccc3C(=O)C2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H22N2O5/c1-16-22(28(34)30(29-16)18-8-4-3-5-9-18)23(17-12-14-19(35-2)15-13-17)24-25(31)20-10-6-7-11-21(20)26(32)27(24)33/h3-15,23,29,31H,1-2H3
InChIKeyXXSROLXQOPUTAZ-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.35
Rot. Bonds5

About 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione

4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione (PubChem CID 132837476) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione
PubChem CID132837476
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione
SMILESCOc1ccc(C(C2=C(O)c3ccccc3C(=O)C2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H22N2O5/c1-16-22(28(34)30(29-16)18-8-4-3-5-9-18)23(17-12-14-19(35-2)15-13-17)24-25(31)20-10-6-7-11-21(20)26(32)27(24)33/h3-15,23,29,31H,1-2H3
InChIKeyXXSROLXQOPUTAZ-UHFFFAOYSA-N
XLogP4.35
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
4-[(4-methoxyphenyl)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-phenyl-1H-pyrazol-5-one
CID 95170126
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 4222779
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
4-[[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139231669
4-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 177414285
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966717
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884022
2-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-phenylmethyl]-5-propyl-1H-pyrazol-3-one
CID 134695279

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione (CID 132837476) is 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione is COc1ccc(C(C2=C(O)c3ccccc3C(=O)C2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione?
The InChIKey is XXSROLXQOPUTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-16-22(28(34)30(29-16)18-8-4-3-5-9-18)23(17-12-14-19(35-2)15-13-17)24-25(31)20-10-6-7-11-21(20)26(32)27(24)33/h3-15,23,29,31H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione has a molecular weight of 466.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 132837476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).