methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate

C20H20N4O6 — CID 2020812

IUPACmethyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1
InChIInChI=1S/C20H20N4O6/c1-11-19(30-13-5-3-12(4-6-13)20(27)28-2)18(24-23-11)15-8-7-14(9-16(15)25)29-10-17(26)22-21/h3-9,25H,10,21H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyLSBBUXYJSBTCQK-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.04
Rot. Bonds7

About methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate

methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate (PubChem CID 2020812) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
PubChem CID2020812
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Namemethyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1
InChIInChI=1S/C20H20N4O6/c1-11-19(30-13-5-3-12(4-6-13)20(27)28-2)18(24-23-11)15-8-7-14(9-16(15)25)29-10-17(26)22-21/h3-9,25H,10,21H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyLSBBUXYJSBTCQK-UHFFFAOYSA-N
XLogP2.04
TPSA148.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(2-hydroxy-4-phenylmethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 135651536
propyl 4-[[3-[4-[(4-ethenylphenyl)methoxy]-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 135651450
N-(3-ethanehydrazonoylphenyl)-2-[4-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetamide
CID 135653587
2-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
CID 3576996
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]benzoate
CID 30789870
2-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-[(2-methylphenyl)methoxy]phenol
CID 135651652
2-(4-phenoxyphenoxy)acetohydrazide
CID 873173
methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
2-[4-(2,4-dichlorophenoxy)-5-methyl-1H-pyrazol-3-yl]-5-(2H-tetrazol-5-ylmethoxy)phenol
CID 164946717
methyl 4-[2-(ethoxycarbonylamino)-2-oxoethoxy]benzoate
CID 7965360
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate (CID 2020812) is methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate is COC(=O)c1ccc(Oc2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1.
What is the InChIKey of methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
The InChIKey is LSBBUXYJSBTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-11-19(30-13-5-3-12(4-6-13)20(27)28-2)18(24-23-11)15-8-7-14(9-16(15)25)29-10-17(26)22-21/h3-9,25H,10,21H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate?
methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate has a molecular weight of 412.40 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(2-hydrazinyl-2-oxoethoxy)-2-hydroxyphenyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzoate is sourced from PubChem (CID 2020812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).