methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate

C20H18N2O4 — CID 86890071

IUPACmethyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C20H18N2O4/c1-14-4-9-18(17(12-14)20(24)25-2)26-19(23)16-7-5-15(6-8-16)13-22-11-3-10-21-22/h3-12H,13H2,1-2H3
InChIKeyODKSMGQPHZRKRE-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.25
Rot. Bonds5

About methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate

methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate (PubChem CID 86890071) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate
PubChem CID86890071
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C20H18N2O4/c1-14-4-9-18(17(12-14)20(24)25-2)26-19(23)16-7-5-15(6-8-16)13-22-11-3-10-21-22/h3-12H,13H2,1-2H3
InChIKeyODKSMGQPHZRKRE-UHFFFAOYSA-N
XLogP3.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylphenyl) 4-(pyrazol-1-ylmethyl)benzoate
CID 30002423
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 41358025
N-(2-hydroxy-4-methylphenyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18138231
N-[(2-methoxy-4-pyridinyl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 47019691
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654
(3-methyl-1,2-oxazol-5-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate
CID 18141838
N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 86855433
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
N-(2,4-dimethoxyphenyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18141970
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 26022355

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate?
The IUPAC name of methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate (CID 86890071) is methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate?
The canonical SMILES for methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate is COC(=O)c1cc(C)ccc1OC(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate?
The InChIKey is ODKSMGQPHZRKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-14-4-9-18(17(12-14)20(24)25-2)26-19(23)16-7-5-15(6-8-16)13-22-11-3-10-21-22/h3-12H,13H2,1-2H3.
What are the key properties of methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate?
methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate has a molecular weight of 350.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[4-(pyrazol-1-ylmethyl)benzoyl]oxybenzoate is sourced from PubChem (CID 86890071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).