methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate

C18H16N2O3 — CID 155459433

IUPACmethyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2)ccc1Oc1ccc(C)cc1
InChIInChI=1S/C18H16N2O3/c1-12-3-6-15(7-4-12)23-17-8-5-13(14-10-19-20-11-14)9-16(17)18(21)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeyWGCGSUMOURAMAN-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.96
Rot. Bonds4

About methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate

methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate (PubChem CID 155459433) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate
PubChem CID155459433
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2)ccc1Oc1ccc(C)cc1
InChIInChI=1S/C18H16N2O3/c1-12-3-6-15(7-4-12)23-17-8-5-13(14-10-19-20-11-14)9-16(17)18(21)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeyWGCGSUMOURAMAN-UHFFFAOYSA-N
XLogP3.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate (CID 155459433) is methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate is COC(=O)c1cc(-c2cn[nH]c2)ccc1Oc1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate?
The InChIKey is WGCGSUMOURAMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-3-6-15(7-4-12)23-17-8-5-13(14-10-19-20-11-14)9-16(17)18(21)22-2/h3-11H,1-2H3,(H,19,20).
What are the key properties of methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate?
methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate has a molecular weight of 308.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 155459433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).