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

C17H20N4O3 — CID 2915897

IUPAC4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C17H20N4O3/c1-4-24-12-7-5-11(6-8-12)15(13-9(2)18-20-16(13)22)14-10(3)19-21-17(14)23/h5-8,15H,4H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyCEWKRSAOCGOXLO-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.92
Rot. Bonds5

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

4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2915897) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2915897
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C17H20N4O3/c1-4-24-12-7-5-11(6-8-12)15(13-9(2)18-20-16(13)22)14-10(3)19-21-17(14)23/h5-8,15H,4H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyCEWKRSAOCGOXLO-UHFFFAOYSA-N
XLogP1.92
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-(1,3-benzodioxol-5-ylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912797
methyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154672
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-bromo-4-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2912105
4,4'-[(2,5-dimethoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2936192
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4,5-trimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3148090
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4,4'-{[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3157962
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 2-methoxybenzoate
CID 3470051
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2915897) is 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is CEWKRSAOCGOXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-24-12-7-5-11(6-8-12)15(13-9(2)18-20-16(13)22)14-10(3)19-21-17(14)23/h5-8,15H,4H2,1-3H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 328.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2915897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).