[[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate

C19H23N3O3 — CID 170073708

IUPAC[[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc(C2CCC(=O)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22-17(12-16(20-22)14-9-10-15(23)11-14)21-25-18(24)13-7-5-4-6-8-13/h4-8,12,14,21H,9-11H2,1-3H3
InChIKeyYIZLACGDGJHPNE-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.66
Rot. Bonds4

About [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate

[[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate (PubChem CID 170073708) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate.

Molecular Properties

Compound Name[[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate
PubChem CID170073708
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc(C2CCC(=O)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22-17(12-16(20-22)14-9-10-15(23)11-14)21-25-18(24)13-7-5-4-6-8-13/h4-8,12,14,21H,9-11H2,1-3H3
InChIKeyYIZLACGDGJHPNE-UHFFFAOYSA-N
XLogP3.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate?
The IUPAC name of [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate (CID 170073708) is [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate.
What is the SMILES notation for [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate?
The canonical SMILES for [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate is CC(C)(C)n1nc(C2CCC(=O)C2)cc1NOC(=O)c1ccccc1.
What is the InChIKey of [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate?
The InChIKey is YIZLACGDGJHPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)22-17(12-16(20-22)14-9-10-15(23)11-14)21-25-18(24)13-7-5-4-6-8-13/h4-8,12,14,21H,9-11H2,1-3H3.
What are the key properties of [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate?
[[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate is sourced from PubChem (CID 170073708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).