(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate

C13H14BrN3O3 — CID 65326849

IUPAC(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
SMILESCOc1ccc(Br)c(COC(=O)Cn2cc(N)cn2)c1
InChIInChI=1S/C13H14BrN3O3/c1-19-11-2-3-12(14)9(4-11)8-20-13(18)7-17-6-10(15)5-16-17/h2-6H,7-8,15H2,1H3
InChIKeyJQHUYLWMTQDFSX-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.98
Rot. Bonds5

About (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate

(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 65326849) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
PubChem CID65326849
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
SMILESCOc1ccc(Br)c(COC(=O)Cn2cc(N)cn2)c1
InChIInChI=1S/C13H14BrN3O3/c1-19-11-2-3-12(14)9(4-11)8-20-13(18)7-17-6-10(15)5-16-17/h2-6H,7-8,15H2,1H3
InChIKeyJQHUYLWMTQDFSX-UHFFFAOYSA-N
XLogP1.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[2-(4-aminopyrazol-1-yl)acetyl]oxymethyl]phenyl]acetic acid
CID 115463289
(2,4,6-trimethylphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 62548645
(5-bromothiophen-2-yl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 61317134
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
2-(4-aminopyrazol-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 43445334
(3-cyano-4-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 65339738
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
(2-chloro-4-cyanophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 102669585
5-[(2-bromo-5-methoxyphenyl)methoxy]pyridine-2-carboxylic acid
CID 79794336
2-(4-aminopyrazol-1-yl)-N-(3-bromo-5-methoxyphenyl)acetamide
CID 82857864
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
(5-fluoro-3-pyridinyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 114084635

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate (CID 65326849) is (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate is COc1ccc(Br)c(COC(=O)Cn2cc(N)cn2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is JQHUYLWMTQDFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-19-11-2-3-12(14)9(4-11)8-20-13(18)7-17-6-10(15)5-16-17/h2-6H,7-8,15H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 340.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 65326849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).