4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C29H28N4O4 — CID 3130773

IUPAC4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C29H28N4O4/c1-4-37-24-17-20(15-16-23(24)34)27(25-18(2)30-32(28(25)35)21-11-7-5-8-12-21)26-19(3)31-33(29(26)36)22-13-9-6-10-14-22/h5-17,27,30-31,34H,4H2,1-3H3
InChIKeyBNKQBHYZEXZORQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.55
Rot. Bonds7

About 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3130773) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3130773
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C29H28N4O4/c1-4-37-24-17-20(15-16-23(24)34)27(25-18(2)30-32(28(25)35)21-11-7-5-8-12-21)26-19(3)31-33(29(26)36)22-13-9-6-10-14-22/h5-17,27,30-31,34H,4H2,1-3H3
InChIKeyBNKQBHYZEXZORQ-UHFFFAOYSA-N
XLogP4.55
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4,4'-[(3,4-dimethoxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2834122
SARS-CoV-2-IN-33
CID 2884739
4,4'-[(2-hydroxy-3-methoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 2885461
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 3118982
4-[(2,3-dimethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3147155
4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-4,7,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5(2H,6H)-dione
CID 4561434
4,4'-[(4-ethoxy-3-methoxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 15991185
4-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692791
(4Z)-4-(4-hydroxy-3-methoxybenzylidene)-5-(4-methoxyphenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135433184
4,4'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 3106661
4-(3-hydroxy-5-oxo-2-phenyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl acetate
CID 2957993

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3130773) is 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BNKQBHYZEXZORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-37-24-17-20(15-16-23(24)34)27(25-18(2)30-32(28(25)35)21-11-7-5-8-12-21)26-19(3)31-33(29(26)36)22-13-9-6-10-14-22/h5-17,27,30-31,34H,4H2,1-3H3.
What are the key properties of 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 496.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3130773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).