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

C15H20N4O2 — CID 115545957

IUPACethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cnn(C(C)C)c2)c1N
InChIInChI=1S/C15H20N4O2/c1-4-21-15(20)12-6-5-7-13(14(12)16)18-11-8-17-19(9-11)10(2)3/h5-10,18H,4,16H2,1-3H3
InChIKeyJNPKDIUIDPEVER-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate (PubChem CID 115545957) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
PubChem CID115545957
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cnn(C(C)C)c2)c1N
InChIInChI=1S/C15H20N4O2/c1-4-21-15(20)12-6-5-7-13(14(12)16)18-11-8-17-19(9-11)10(2)3/h5-10,18H,4,16H2,1-3H3
InChIKeyJNPKDIUIDPEVER-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 115545956
N-(2-ethylsulfonylphenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904622
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
CID 115545226
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 55131641
N-(1-propan-2-ylpyrazol-4-yl)-2-(propylamino)benzamide
CID 62903618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate (CID 115545957) is ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2cnn(C(C)C)c2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate?
The InChIKey is JNPKDIUIDPEVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-21-15(20)12-6-5-7-13(14(12)16)18-11-8-17-19(9-11)10(2)3/h5-10,18H,4,16H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate?
ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate is sourced from PubChem (CID 115545957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).