benzyl 2-methoxy-3-pyrazol-1-ylbenzoate

C18H16N2O3 — CID 138713680

IUPACbenzyl 2-methoxy-3-pyrazol-1-ylbenzoate
SMILESCOc1c(C(=O)OCc2ccccc2)cccc1-n1cccn1
InChIInChI=1S/C18H16N2O3/c1-22-17-15(9-5-10-16(17)20-12-6-11-19-20)18(21)23-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
InChIKeySUVLXJASTSQABI-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.24
Rot. Bonds5

About benzyl 2-methoxy-3-pyrazol-1-ylbenzoate

benzyl 2-methoxy-3-pyrazol-1-ylbenzoate (PubChem CID 138713680) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is benzyl 2-methoxy-3-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namebenzyl 2-methoxy-3-pyrazol-1-ylbenzoate
PubChem CID138713680
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namebenzyl 2-methoxy-3-pyrazol-1-ylbenzoate
SMILESCOc1c(C(=O)OCc2ccccc2)cccc1-n1cccn1
InChIInChI=1S/C18H16N2O3/c1-22-17-15(9-5-10-16(17)20-12-6-11-19-20)18(21)23-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
InChIKeySUVLXJASTSQABI-UHFFFAOYSA-N
XLogP3.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
benzyl 2-[(2-pyrazol-1-ylbenzoyl)amino]acetate
CID 87002296
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
1-(2,3-dimethoxyphenyl)pyrazole
CID 90873377
2-methoxy-N-methyl-3-pyrazol-1-ylaniline
CID 123545407
benzyl 5-chloro-3-fluoro-2-methoxybenzoate
CID 170068005
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
3-ethyl-2-methoxy-6-pyrazol-1-ylbenzoic acid
CID 157483711
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-(dimethylamino)benzoate
CID 58143131

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methoxy-3-pyrazol-1-ylbenzoate?
The IUPAC name of benzyl 2-methoxy-3-pyrazol-1-ylbenzoate (CID 138713680) is benzyl 2-methoxy-3-pyrazol-1-ylbenzoate.
What is the SMILES notation for benzyl 2-methoxy-3-pyrazol-1-ylbenzoate?
The canonical SMILES for benzyl 2-methoxy-3-pyrazol-1-ylbenzoate is COc1c(C(=O)OCc2ccccc2)cccc1-n1cccn1.
What is the InChIKey of benzyl 2-methoxy-3-pyrazol-1-ylbenzoate?
The InChIKey is SUVLXJASTSQABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-17-15(9-5-10-16(17)20-12-6-11-19-20)18(21)23-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3.
What are the key properties of benzyl 2-methoxy-3-pyrazol-1-ylbenzoate?
benzyl 2-methoxy-3-pyrazol-1-ylbenzoate has a molecular weight of 308.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methoxy-3-pyrazol-1-ylbenzoate is sourced from PubChem (CID 138713680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).