methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate

C18H20N4O5 — CID 3154672

IUPACmethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C18H20N4O5/c1-9-14(17(24)21-19-9)16(15-10(2)20-22-18(15)25)11-4-6-12(7-5-11)27-8-13(23)26-3/h4-7,16H,8H2,1-3H3,(H2,19,21,24)(H2,20,22,25)
InChIKeyGSMBUENEANXJIL-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.07
Rot. Bonds6

About methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate

methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate (PubChem CID 3154672) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate
PubChem CID3154672
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C18H20N4O5/c1-9-14(17(24)21-19-9)16(15-10(2)20-22-18(15)25)11-4-6-12(7-5-11)27-8-13(23)26-3/h4-7,16H,8H2,1-3H3,(H2,19,21,24)(H2,20,22,25)
InChIKeyGSMBUENEANXJIL-UHFFFAOYSA-N
XLogP1.07
TPSA132.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4,4'-(1,3-benzodioxol-5-ylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912797
4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
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
methyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-chloro-6-methoxyphenoxy}acetate
CID 16486457
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
ethyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154667
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate
CID 2913985
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 2-fluorobenzoate
CID 2914381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate (CID 3154672) is methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate is COC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
The InChIKey is GSMBUENEANXJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-9-14(17(24)21-19-9)16(15-10(2)20-22-18(15)25)11-4-6-12(7-5-11)27-8-13(23)26-3/h4-7,16H,8H2,1-3H3,(H2,19,21,24)(H2,20,22,25).
What are the key properties of methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate has a molecular weight of 372.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 3154672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).