ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate

C15H19N3O3 — CID 82778841

IUPACethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(N)c(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C15H19N3O3/c1-5-20-15(19)11-6-7-12(16)13(8-11)21-14-9(2)17-18(4)10(14)3/h6-8H,5,16H2,1-4H3
InChIKeyUGJHAVKPJVYNNR-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate

ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate (PubChem CID 82778841) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate
PubChem CID82778841
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(N)c(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C15H19N3O3/c1-5-20-15(19)11-6-7-12(16)13(8-11)21-14-9(2)17-18(4)10(14)3/h6-8H,5,16H2,1-4H3
InChIKeyUGJHAVKPJVYNNR-UHFFFAOYSA-N
XLogP2.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(3,4-dichlorophenoxy)benzoate
CID 82775766
ethyl 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoate
CID 81346379
4,5-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 83008583
(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
CID 104784217
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
4-amino-3-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 104783069
ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 115942374
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate?
The IUPAC name of ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate (CID 82778841) is ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate.
What is the SMILES notation for ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate?
The canonical SMILES for ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate is CCOC(=O)c1ccc(N)c(Oc2c(C)nn(C)c2C)c1.
What is the InChIKey of ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate?
The InChIKey is UGJHAVKPJVYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-5-20-15(19)11-6-7-12(16)13(8-11)21-14-9(2)17-18(4)10(14)3/h6-8H,5,16H2,1-4H3.
What are the key properties of ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate?
ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate has a molecular weight of 289.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate is sourced from PubChem (CID 82778841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).