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

C14H18N4O2 — CID 115934164

IUPACethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cnn(CC)c1
InChIInChI=1S/C14H18N4O2/c1-3-18-9-10(8-16-18)17-13-11(14(19)20-4-2)6-5-7-12(13)15/h5-9,17H,3-4,15H2,1-2H3
InChIKeyYAELEEBPFPFZLK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.41
Rot. Bonds5

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

ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate (PubChem CID 115934164) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
PubChem CID115934164
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cnn(CC)c1
InChIInChI=1S/C14H18N4O2/c1-3-18-9-10(8-16-18)17-13-11(14(19)20-4-2)6-5-7-12(13)15/h5-9,17H,3-4,15H2,1-2H3
InChIKeyYAELEEBPFPFZLK-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-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 82785137
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
CID 107370283
ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
CID 115934370
2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
CID 62231031
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 2-[(1-ethylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate
CID 80569285
ethyl 5-[(1-ethylpyrazol-4-yl)amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79375656
ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
CID 115545957
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate (CID 115934164) is ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate is CCOC(=O)c1cccc(N)c1Nc1cnn(CC)c1.
What is the InChIKey of ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate?
The InChIKey is YAELEEBPFPFZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-18-9-10(8-16-18)17-13-11(14(19)20-4-2)6-5-7-12(13)15/h5-9,17H,3-4,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate?
ethyl 3-amino-2-[(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 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate is sourced from PubChem (CID 115934164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).