ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate

C15H20N4O2 — CID 107464500

IUPACethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1cn(C)nc1CC
InChIInChI=1S/C15H20N4O2/c1-4-12-14(9-19(3)18-12)17-13-7-6-10(16)8-11(13)15(20)21-5-2/h6-9,17H,4-5,16H2,1-3H3
InChIKeyXPGJMWPDWQHERR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.48
Rot. Bonds5

About ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate

ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate (PubChem CID 107464500) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
PubChem CID107464500
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1cn(C)nc1CC
InChIInChI=1S/C15H20N4O2/c1-4-12-14(9-19(3)18-12)17-13-7-6-10(16)8-11(13)15(20)21-5-2/h6-9,17H,4-5,16H2,1-3H3
InChIKeyXPGJMWPDWQHERR-UHFFFAOYSA-N
XLogP2.48
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.48
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

methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464499
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(2,5-dibromoanilino)benzoate
CID 63423432
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
5-amino-3-chloro-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoic acid
CID 107464497
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464519

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate (CID 107464500) is ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate is CCOC(=O)c1cc(N)ccc1Nc1cn(C)nc1CC.
What is the InChIKey of ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
The InChIKey is XPGJMWPDWQHERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-12-14(9-19(3)18-12)17-13-7-6-10(16)8-11(13)15(20)21-5-2/h6-9,17H,4-5,16H2,1-3H3.
What are the key properties of ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate is sourced from PubChem (CID 107464500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).