ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate

C15H17BrN2O3 — CID 86688759

IUPACethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(Cc2cc(Br)ccc2O)c1C
InChIInChI=1S/C15H17BrN2O3/c1-3-21-15(20)7-11-8-17-18(10(11)2)9-12-6-13(16)4-5-14(12)19/h4-6,8,19H,3,7,9H2,1-2H3
InChIKeyYJBVEUKHIOSVKE-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate

ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate (PubChem CID 86688759) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate
PubChem CID86688759
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nameethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(Cc2cc(Br)ccc2O)c1C
InChIInChI=1S/C15H17BrN2O3/c1-3-21-15(20)7-11-8-17-18(10(11)2)9-12-6-13(16)4-5-14(12)19/h4-6,8,19H,3,7,9H2,1-2H3
InChIKeyYJBVEUKHIOSVKE-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate (CID 86688759) is ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate is CCOC(=O)Cc1cnn(Cc2cc(Br)ccc2O)c1C.
What is the InChIKey of ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate?
The InChIKey is YJBVEUKHIOSVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-21-15(20)7-11-8-17-18(10(11)2)9-12-6-13(16)4-5-14(12)19/h4-6,8,19H,3,7,9H2,1-2H3.
What are the key properties of ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate?
ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate has a molecular weight of 353.22 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(5-bromo-2-hydroxyphenyl)methyl]-5-methylpyrazol-4-yl]acetate is sourced from PubChem (CID 86688759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).