ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate

C15H20N4O2 — CID 82778103

IUPACethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCc2cnn(C)c2)c1
InChIInChI=1S/C15H20N4O2/c1-3-21-15(20)12-4-5-13(16)14(8-12)17-7-6-11-9-18-19(2)10-11/h4-5,8-10,17H,3,6-7,16H2,1-2H3
InChIKeyYDDZIWSCWCNWTA-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.83
Rot. Bonds6

About ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate

ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate (PubChem CID 82778103) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
PubChem CID82778103
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCc2cnn(C)c2)c1
InChIInChI=1S/C15H20N4O2/c1-3-21-15(20)12-4-5-13(16)14(8-12)17-7-6-11-9-18-19(2)10-11/h4-5,8-10,17H,3,6-7,16H2,1-2H3
InChIKeyYDDZIWSCWCNWTA-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'}

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Related Compounds

3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
CID 106407389
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
4-amino-N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 63361195
4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
3-amino-4-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78984283
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate
CID 80689143
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate (CID 82778103) is ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate is CCOC(=O)c1ccc(N)c(NCCc2cnn(C)c2)c1.
What is the InChIKey of ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate?
The InChIKey is YDDZIWSCWCNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-21-15(20)12-4-5-13(16)14(8-12)17-7-6-11-9-18-19(2)10-11/h4-5,8-10,17H,3,6-7,16H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate?
ethyl 4-amino-3-[2-(1-methylpyrazol-4-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 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate is sourced from PubChem (CID 82778103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).