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

C16H21N3O2 — CID 61311892

IUPACethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1-n1nc(C)c(CC)c1C
InChIInChI=1S/C16H21N3O2/c1-5-13-10(3)18-19(11(13)4)15-8-7-12(17)9-14(15)16(20)21-6-2/h7-9H,5-6,17H2,1-4H3
InChIKeyJQEFATMNZCHYES-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 61311892) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID61311892
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1-n1nc(C)c(CC)c1C
InChIInChI=1S/C16H21N3O2/c1-5-13-10(3)18-19(11(13)4)15-8-7-12(17)9-14(15)16(20)21-6-2/h7-9H,5-6,17H2,1-4H3
InChIKeyJQEFATMNZCHYES-UHFFFAOYSA-N
XLogP2.81
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.81
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

5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzamide
CID 61312649
1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 61237598
5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methylbenzenesulfonamide
CID 103287594
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785
ethyl 5-amino-2-(2-oxopiperidin-1-yl)benzoate
CID 57185180
1-[2-amino-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104613148
1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 55131104
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate
CID 61311497
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
ethyl 5-amino-2-methoxybenzoate
CID 22180184

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate (CID 61311892) is ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate is CCOC(=O)c1cc(N)ccc1-n1nc(C)c(CC)c1C.
What is the InChIKey of ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is JQEFATMNZCHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-13-10(3)18-19(11(13)4)15-8-7-12(17)9-14(15)16(20)21-6-2/h7-9H,5-6,17H2,1-4H3.
What are the key properties of ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 61311892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).