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

C17H23N3O2 — CID 135009786

IUPACethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C17H23N3O2/c1-6-22-16(21)12-7-9-13(10-8-12)18-15-11-14(17(2,3)4)19-20(15)5/h7-11,18H,6H2,1-5H3
InChIKeyLKYMKFLBZIKRGJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.64
Rot. Bonds4

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

ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate (PubChem CID 135009786) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate
PubChem CID135009786
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C17H23N3O2/c1-6-22-16(21)12-7-9-13(10-8-12)18-15-11-14(17(2,3)4)19-20(15)5/h7-11,18H,6H2,1-5H3
InChIKeyLKYMKFLBZIKRGJ-UHFFFAOYSA-N
XLogP3.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate (CID 135009786) is ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C(C)(C)C)nn2C)cc1.
What is the InChIKey of ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate?
The InChIKey is LKYMKFLBZIKRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-6-22-16(21)12-7-9-13(10-8-12)18-15-11-14(17(2,3)4)19-20(15)5/h7-11,18H,6H2,1-5H3.
What are the key properties of ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate?
ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate has a molecular weight of 301.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate is sourced from PubChem (CID 135009786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).