[(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate

C19H23N3O2 — CID 170126167

IUPAC[(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate
SMILESCC(C)(C)n1nc(C2CC=CC2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)22-17(13-16(20-22)14-9-7-8-10-14)21-24-18(23)15-11-5-4-6-12-15/h4-8,11-14,21H,9-10H2,1-3H3
InChIKeyUEZZVSPVYKEZEB-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.26
Rot. Bonds4

About [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate

[(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate (PubChem CID 170126167) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate.

Molecular Properties

Compound Name[(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate
PubChem CID170126167
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate
SMILESCC(C)(C)n1nc(C2CC=CC2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)22-17(13-16(20-22)14-9-7-8-10-14)21-24-18(23)15-11-5-4-6-12-15/h4-8,11-14,21H,9-10H2,1-3H3
InChIKeyUEZZVSPVYKEZEB-UHFFFAOYSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate?
The IUPAC name of [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate (CID 170126167) is [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate.
What is the SMILES notation for [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate?
The canonical SMILES for [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate is CC(C)(C)n1nc(C2CC=CC2)cc1NOC(=O)c1ccccc1.
What is the InChIKey of [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate?
The InChIKey is UEZZVSPVYKEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2,3)22-17(13-16(20-22)14-9-7-8-10-14)21-24-18(23)15-11-5-4-6-12-15/h4-8,11-14,21H,9-10H2,1-3H3.
What are the key properties of [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate?
[(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate has a molecular weight of 325.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate is sourced from PubChem (CID 170126167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).