[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate

C19H18N2O3 — CID 44537806

IUPAC[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate
SMILESCOc1ccc(Cn2nc(C)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18N2O3/c1-14-12-18(24-19(22)16-6-4-3-5-7-16)21(20-14)13-15-8-10-17(23-2)11-9-15/h3-12H,13H2,1-2H3
InChIKeyGAGRBXYLNGXICC-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.47
Rot. Bonds5

About [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate

[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate (PubChem CID 44537806) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate
PubChem CID44537806
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate
SMILESCOc1ccc(Cn2nc(C)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18N2O3/c1-14-12-18(24-19(22)16-6-4-3-5-7-16)21(20-14)13-15-8-10-17(23-2)11-9-15/h3-12H,13H2,1-2H3
InChIKeyGAGRBXYLNGXICC-UHFFFAOYSA-N
XLogP3.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate (CID 44537806) is [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate is COc1ccc(Cn2nc(C)cc2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate?
The InChIKey is GAGRBXYLNGXICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14-12-18(24-19(22)16-6-4-3-5-7-16)21(20-14)13-15-8-10-17(23-2)11-9-15/h3-12H,13H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate?
[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate has a molecular weight of 322.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] benzoate is sourced from PubChem (CID 44537806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).