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

C15H19N3O2 — CID 61311140

IUPACethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C)c2C)c(N)c1
InChIInChI=1S/C15H19N3O2/c1-5-20-15(19)12-6-7-14(13(16)8-12)18-11(4)9(2)10(3)17-18/h6-8H,5,16H2,1-4H3
InChIKeyVBZDMHGRMAQNOC-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds3

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

ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate (PubChem CID 61311140) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
PubChem CID61311140
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C)c2C)c(N)c1
InChIInChI=1S/C15H19N3O2/c1-5-20-15(19)12-6-7-14(13(16)8-12)18-11(4)9(2)10(3)17-18/h6-8H,5,16H2,1-4H3
InChIKeyVBZDMHGRMAQNOC-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

3-amino-N-ethyl-4-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 82999488
ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311326
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
ethyl 3-amino-4-(benzimidazol-1-yl)benzoate
CID 61311135
ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate
CID 61405600
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 61311892
ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate
CID 82778841
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate (CID 61311140) is ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2nc(C)c(C)c2C)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The InChIKey is VBZDMHGRMAQNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-5-20-15(19)12-6-7-14(13(16)8-12)18-11(4)9(2)10(3)17-18/h6-8H,5,16H2,1-4H3.
What are the key properties of ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate?
ethyl 3-amino-4-(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 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 61311140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).