ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate

C15H19N3O2 — CID 61311326

IUPACethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2nc(C)c(C)c2C)ccc1N
InChIInChI=1S/C15H19N3O2/c1-5-20-15(19)13-8-12(6-7-14(13)16)18-11(4)9(2)10(3)17-18/h6-8H,5,16H2,1-4H3
InChIKeyZBCLMUMAARHLEY-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds3

About ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate

ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate (PubChem CID 61311326) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
PubChem CID61311326
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2nc(C)c(C)c2C)ccc1N
InChIInChI=1S/C15H19N3O2/c1-5-20-15(19)13-8-12(6-7-14(13)16)18-11(4)9(2)10(3)17-18/h6-8H,5,16H2,1-4H3
InChIKeyZBCLMUMAARHLEY-UHFFFAOYSA-N
XLogP2.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.56
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

methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311141
2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 61237756
ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
CID 83143326
1-[2-amino-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104613148
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513276
ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
CID 61312078
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 62134606
ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
CID 104968336
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate (CID 61311326) is ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate is CCOC(=O)c1cc(-n2nc(C)c(C)c2C)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The InChIKey is ZBCLMUMAARHLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-5-20-15(19)13-8-12(6-7-14(13)16)18-11(4)9(2)10(3)17-18/h6-8H,5,16H2,1-4H3.
What are the key properties of ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 61311326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).