methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate

C14H16N2O2 — CID 1485771

IUPACmethyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-8-11(2)16(15-10)9-12-4-6-13(7-5-12)14(17)18-3/h4-8H,9H2,1-3H3
InChIKeyGZUIJAALFPMATB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.33
Rot. Bonds3

About methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate

methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 1485771) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID1485771
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-8-11(2)16(15-10)9-12-4-6-13(7-5-12)14(17)18-3/h4-8H,9H2,1-3H3
InChIKeyGZUIJAALFPMATB-UHFFFAOYSA-N
XLogP2.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 1485771) is methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is GZUIJAALFPMATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-8-11(2)16(15-10)9-12-4-6-13(7-5-12)14(17)18-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 1485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).