4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C29H28N4O4 — CID 126377388

IUPAC4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)ccc1O
InChIInChI=1S/C29H28N4O4/c1-4-37-22-15-20(13-14-21(22)34)23(24-26(30-32-28(24)35)18-9-5-16(2)6-10-18)25-27(31-33-29(25)36)19-11-7-17(3)8-12-19/h5-15,23,34H,4H2,1-3H3,(H2,30,32,35)(H2,31,33,36)
InChIKeyQEUZTSULSNVWIC-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.95
Rot. Bonds7

About 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126377388) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID126377388
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)ccc1O
InChIInChI=1S/C29H28N4O4/c1-4-37-22-15-20(13-14-21(22)34)23(24-26(30-32-28(24)35)18-9-5-16(2)6-10-18)25-27(31-33-29(25)36)19-11-7-17(3)8-12-19/h5-15,23,34H,4H2,1-3H3,(H2,30,32,35)(H2,31,33,36)
InChIKeyQEUZTSULSNVWIC-UHFFFAOYSA-N
XLogP4.95
TPSA126.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126373279
2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol
CID 22338915
3-[(3-ethoxy-4-hydroxyphenyl)-(4-hydroxy-1,2-dimethyl-6-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
CID 54677330
4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126373831
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 4298433
4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126373744
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171200827
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 2921851
4-[(R)-amino(piperidin-4-yl)methyl]-2-ethoxyphenol;hydrochloride
CID 171314179
N-[1-(3-ethoxy-4-hydroxyphenyl)-2-methylpropyl]acetamide
CID 58190079

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126377388) is 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is CCOc1cc(C(c2c(-c3ccc(C)cc3)[nH][nH]c2=O)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)ccc1O.
What is the InChIKey of 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is QEUZTSULSNVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-37-22-15-20(13-14-21(22)34)23(24-26(30-32-28(24)35)18-9-5-16(2)6-10-18)25-27(31-33-29(25)36)19-11-7-17(3)8-12-19/h5-15,23,34H,4H2,1-3H3,(H2,30,32,35)(H2,31,33,36).
What are the key properties of 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 496.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126377388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).