4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C27H22N2O6 — CID 132563812

IUPAC4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C27H22N2O6/c1-15-22(26(32)29(28-15)17-8-4-3-5-9-17)23(16-12-13-19(30)21(14-16)34-2)24-25(31)18-10-6-7-11-20(18)35-27(24)33/h3-14,23,28,30-31H,1-2H3
InChIKeyZTDXLQKZVJANMN-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.18
Rot. Bonds5

About 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 132563812) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID132563812
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C27H22N2O6/c1-15-22(26(32)29(28-15)17-8-4-3-5-9-17)23(16-12-13-19(30)21(14-16)34-2)24-25(31)18-10-6-7-11-20(18)35-27(24)33/h3-14,23,28,30-31H,1-2H3
InChIKeyZTDXLQKZVJANMN-UHFFFAOYSA-N
XLogP4.18
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 122374532
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50884995
4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966717
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
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-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid
CID 93472621
[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 4559759
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
4-[(3-bromo-4-fluorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966713
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
3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one
CID 102120330

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 132563812) is 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZTDXLQKZVJANMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-15-22(26(32)29(28-15)17-8-4-3-5-9-17)23(16-12-13-19(30)21(14-16)34-2)24-25(31)18-10-6-7-11-20(18)35-27(24)33/h3-14,23,28,30-31H,1-2H3.
What are the key properties of 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 470.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 132563812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).