(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate

C14H16BrN3O2 — CID 107873653

IUPAC(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
SMILESCCn1cc(COC(=O)c2cc(Br)cc(N)c2C)cn1
InChIInChI=1S/C14H16BrN3O2/c1-3-18-7-10(6-17-18)8-20-14(19)12-4-11(15)5-13(16)9(12)2/h4-7H,3,8,16H2,1-2H3
InChIKeyLPBWDXCFHMBJKD-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.91
Rot. Bonds4

About (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate

(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873653) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873653
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
SMILESCCn1cc(COC(=O)c2cc(Br)cc(N)c2C)cn1
InChIInChI=1S/C14H16BrN3O2/c1-3-18-7-10(6-17-18)8-20-14(19)12-4-11(15)5-13(16)9(12)2/h4-7H,3,8,16H2,1-2H3
InChIKeyLPBWDXCFHMBJKD-UHFFFAOYSA-N
XLogP2.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873634
(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 62127530
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246
(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
CID 62127871
(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873811
(1-ethylpyrazol-4-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315729
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569354
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate (CID 107873653) is (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate is CCn1cc(COC(=O)c2cc(Br)cc(N)c2C)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is LPBWDXCFHMBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-18-7-10(6-17-18)8-20-14(19)12-4-11(15)5-13(16)9(12)2/h4-7H,3,8,16H2,1-2H3.
What are the key properties of (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate?
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 338.21 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).