2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one

C17H12ClN3O — CID 46206709

IUPAC2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2c3ccccc3nc3ccc(Cl)cc23)C(=O)C1
InChIInChI=1S/C17H12ClN3O/c1-10-8-16(22)21(20-10)17-12-4-2-3-5-14(12)19-15-7-6-11(18)9-13(15)17/h2-7,9H,8H2,1H3
InChIKeyLIEKNINXLVRQGJ-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.15
Rot. Bonds1

About 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one

2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one (PubChem CID 46206709) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one
PubChem CID46206709
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2c3ccccc3nc3ccc(Cl)cc23)C(=O)C1
InChIInChI=1S/C17H12ClN3O/c1-10-8-16(22)21(20-10)17-12-4-2-3-5-14(12)19-15-7-6-11(18)9-13(15)17/h2-7,9H,8H2,1H3
InChIKeyLIEKNINXLVRQGJ-UHFFFAOYSA-N
XLogP4.15
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-(2-chloroacridin-9-yl)-4H-pyrazol-3-one
CID 46206715
3-(2-chloroacridin-9-yl)-1,3-thiazolidine-2,4-dione
CID 11121021
2-(2-bromoacridin-9-yl)-5-(bromomethyl)-4H-pyrazol-3-one
CID 46201815
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 177371668
8-chloro-2-(2-chlorophenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
CID 71818927
3-(3-bromophenyl)-6-chloro-2-methylquinazolin-4-one
CID 823527
3,4-dichloro-2-methylquinoline;platinum
CID 159361617
3-(4-chloro-2-methylphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 20966750
2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 1227222
2-(2,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)quinazolin-4-one
CID 1366169
2-tert-butyl-9-chloroacridine
CID 620349
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one (CID 46206709) is 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2c3ccccc3nc3ccc(Cl)cc23)C(=O)C1.
What is the InChIKey of 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is LIEKNINXLVRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-10-8-16(22)21(20-10)17-12-4-2-3-5-14(12)19-15-7-6-11(18)9-13(15)17/h2-7,9H,8H2,1H3.
What are the key properties of 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one?
2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 309.76 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacridin-9-yl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 46206709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).