ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate

C15H20N4O2 — CID 106106238

IUPACethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCCc1ccn(C)n1
InChIInChI=1S/C15H20N4O2/c1-3-21-15(20)12-5-4-6-13(16)14(12)17-9-7-11-8-10-19(2)18-11/h4-6,8,10,17H,3,7,9,16H2,1-2H3
InChIKeyVTASFEYQBLAVCX-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.83
Rot. Bonds6

About ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate

ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate (PubChem CID 106106238) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate
PubChem CID106106238
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCCc1ccn(C)n1
InChIInChI=1S/C15H20N4O2/c1-3-21-15(20)12-5-4-6-13(16)14(12)17-9-7-11-8-10-19(2)18-11/h4-6,8,10,17H,3,7,9,16H2,1-2H3
InChIKeyVTASFEYQBLAVCX-UHFFFAOYSA-N
XLogP1.83
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 114144102
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
ethyl 5-methyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106106707
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carboxylate
CID 82874044
2-amino-3-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 106103857
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
3-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-2-carboxamide
CID 106104946
6-ethoxy-2-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-2,5-diamine
CID 106104031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate (CID 106106238) is ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate is CCOC(=O)c1cccc(N)c1NCCc1ccn(C)n1.
What is the InChIKey of ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate?
The InChIKey is VTASFEYQBLAVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-21-15(20)12-5-4-6-13(16)14(12)17-9-7-11-8-10-19(2)18-11/h4-6,8,10,17H,3,7,9,16H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate?
ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 106106238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).