tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate

C28H29N3O2 — CID 91382221

IUPACtert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C28H29N3O2/c1-28(2,3)33-27(32)25-17-12-22(11-10-21-8-5-4-6-9-21)20-26(25)30-23-13-15-24(16-14-23)31-19-7-18-29-31/h4-9,12-20,30H,10-11H2,1-3H3
InChIKeyILGBGNYZARHPBN-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.36
Rot. Bonds7

About tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate

tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate (PubChem CID 91382221) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate
PubChem CID91382221
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Nametert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C28H29N3O2/c1-28(2,3)33-27(32)25-17-12-22(11-10-21-8-5-4-6-9-21)20-26(25)30-23-13-15-24(16-14-23)31-19-7-18-29-31/h4-9,12-20,30H,10-11H2,1-3H3
InChIKeyILGBGNYZARHPBN-UHFFFAOYSA-N
XLogP6.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate?
The IUPAC name of tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate (CID 91382221) is tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate.
What is the SMILES notation for tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate?
The canonical SMILES for tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate is CC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate?
The InChIKey is ILGBGNYZARHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-28(2,3)33-27(32)25-17-12-22(11-10-21-8-5-4-6-9-21)20-26(25)30-23-13-15-24(16-14-23)31-19-7-18-29-31/h4-9,12-20,30H,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate?
tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate has a molecular weight of 439.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate is sourced from PubChem (CID 91382221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).