1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone

C21H19N3O3 — CID 135475273

IUPAC1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone
SMILESCC(=O)N1N/C(=N\c2ccc3ccccc3c2)CC1c1ccccc1OO
InChIInChI=1S/C21H19N3O3/c1-14(25)24-19(18-8-4-5-9-20(18)27-26)13-21(23-24)22-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,19,26H,13H2,1H3,(H,22,23)
InChIKeyIDMSNUHCVXYYRR-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.22
Rot. Bonds3

About 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone

1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone (PubChem CID 135475273) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone
PubChem CID135475273
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone
SMILESCC(=O)N1N/C(=N\c2ccc3ccccc3c2)CC1c1ccccc1OO
InChIInChI=1S/C21H19N3O3/c1-14(25)24-19(18-8-4-5-9-20(18)27-26)13-21(23-24)22-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,19,26H,13H2,1H3,(H,22,23)
InChIKeyIDMSNUHCVXYYRR-UHFFFAOYSA-N
XLogP4.22
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone?
The IUPAC name of 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone (CID 135475273) is 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone?
The canonical SMILES for 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone is CC(=O)N1N/C(=N\c2ccc3ccccc3c2)CC1c1ccccc1OO.
What is the InChIKey of 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone?
The InChIKey is IDMSNUHCVXYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14(25)24-19(18-8-4-5-9-20(18)27-26)13-21(23-24)22-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,19,26H,13H2,1H3,(H,22,23).
What are the key properties of 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone?
1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone has a molecular weight of 361.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroperoxyphenyl)-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone is sourced from PubChem (CID 135475273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).