ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate

C14H18N4O2 — CID 82785137

IUPACethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2cnn(CC)c2)c1
InChIInChI=1S/C14H18N4O2/c1-3-18-9-11(8-16-18)17-13-7-10(5-6-12(13)15)14(19)20-4-2/h5-9,17H,3-4,15H2,1-2H3
InChIKeySJDZNBLNDFVDFP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.41
Rot. Bonds5

About ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate

ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate (PubChem CID 82785137) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
PubChem CID82785137
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2cnn(CC)c2)c1
InChIInChI=1S/C14H18N4O2/c1-3-18-9-11(8-16-18)17-13-7-10(5-6-12(13)15)14(19)20-4-2/h5-9,17H,3-4,15H2,1-2H3
InChIKeySJDZNBLNDFVDFP-UHFFFAOYSA-N
XLogP2.41
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.41
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

ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
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ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
CID 156613093
3-amino-N-(1-ethylpyrazol-4-yl)-4-methylbenzamide
CID 43543182
ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
CID 82778103
1-N-(1-ethylpyrazol-4-yl)-4-iodobenzene-1,2-diamine
CID 156571539
ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate
CID 89343263
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CID 82776005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate (CID 82785137) is ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate is CCOC(=O)c1ccc(N)c(Nc2cnn(CC)c2)c1.
What is the InChIKey of ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate?
The InChIKey is SJDZNBLNDFVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-18-9-11(8-16-18)17-13-7-10(5-6-12(13)15)14(19)20-4-2/h5-9,17H,3-4,15H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate?
ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate is sourced from PubChem (CID 82785137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).