2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one

C17H11Br2N3O — CID 46201815

IUPAC2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one
SMILESO=C1CC(CBr)=NN1c1c2ccccc2nc2ccc(Br)cc12
InChIInChI=1S/C17H11Br2N3O/c18-9-11-8-16(23)22(21-11)17-12-3-1-2-4-14(12)20-15-6-5-10(19)7-13(15)17/h1-7H,8-9H2
InChIKeyHKLHBYGZHXYQSH-UHFFFAOYSA-N
MW433.10 g/mol
LogP4.64
Rot. Bonds2

About 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one

2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one (PubChem CID 46201815) has the molecular formula C17H11Br2N3O and a molecular weight of 433.10 g/mol. Its IUPAC name is 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one
PubChem CID46201815
Molecular FormulaC17H11Br2N3O
Molecular Weight433.10 g/mol
Exact Mass430.93
IUPAC Name2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one
SMILESO=C1CC(CBr)=NN1c1c2ccccc2nc2ccc(Br)cc12
InChIInChI=1S/C17H11Br2N3O/c18-9-11-8-16(23)22(21-11)17-12-3-1-2-4-14(12)20-15-6-5-10(19)7-13(15)17/h1-7H,8-9H2
InChIKeyHKLHBYGZHXYQSH-UHFFFAOYSA-N
XLogP4.64
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.10
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one (CID 46201815) is 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one is O=C1CC(CBr)=NN1c1c2ccccc2nc2ccc(Br)cc12.
What is the InChIKey of 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one?
The InChIKey is HKLHBYGZHXYQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2N3O/c18-9-11-8-16(23)22(21-11)17-12-3-1-2-4-14(12)20-15-6-5-10(19)7-13(15)17/h1-7H,8-9H2.
What are the key properties of 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one?
2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one has a molecular weight of 433.10 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 46201815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).