methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate

C18H16N2O2 — CID 56858913

IUPACmethyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3ccn(C)n3)c2)c1
InChIInChI=1S/C18H16N2O2/c1-20-10-9-17(19-20)15-7-3-5-13(11-15)14-6-4-8-16(12-14)18(21)22-2/h3-12H,1-2H3
InChIKeyDGJLSOFNLPSXCN-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.54
Rot. Bonds3

About methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate

methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate (PubChem CID 56858913) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
PubChem CID56858913
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Namemethyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3ccn(C)n3)c2)c1
InChIInChI=1S/C18H16N2O2/c1-20-10-9-17(19-20)15-7-3-5-13(11-15)14-6-4-8-16(12-14)18(21)22-2/h3-12H,1-2H3
InChIKeyDGJLSOFNLPSXCN-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-pyridin-4-ylbenzoate
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dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
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methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate
CID 11709408
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate (CID 56858913) is methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate is COC(=O)c1cccc(-c2cccc(-c3ccn(C)n3)c2)c1.
What is the InChIKey of methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate?
The InChIKey is DGJLSOFNLPSXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-20-10-9-17(19-20)15-7-3-5-13(11-15)14-6-4-8-16(12-14)18(21)22-2/h3-12H,1-2H3.
What are the key properties of methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate?
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate has a molecular weight of 292.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate is sourced from PubChem (CID 56858913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).