N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine

C26H22ClN5 — CID 44715087

IUPACN-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=N/Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H22ClN5/c1-17-22(18(2)32(31-17)16-19-9-3-6-12-23(19)27)15-28-30-26-20-10-4-7-13-24(20)29-25-14-8-5-11-21(25)26/h3-15H,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyYVWPAUWDCXVQJT-RWPZCVJISA-N
MW439.95 g/mol
LogP6.35
Rot. Bonds5

About N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine

N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine (PubChem CID 44715087) has the molecular formula C26H22ClN5 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine
PubChem CID44715087
Molecular FormulaC26H22ClN5
Molecular Weight439.95 g/mol
Exact Mass439.16
IUPAC NameN-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=N/Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H22ClN5/c1-17-22(18(2)32(31-17)16-19-9-3-6-12-23(19)27)15-28-30-26-20-10-4-7-13-24(20)29-25-14-8-5-11-21(25)26/h3-15H,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyYVWPAUWDCXVQJT-RWPZCVJISA-N
XLogP6.35
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 9059269
3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9238775
N-[(E)-(2,6-dichlorophenyl)methylideneamino]acridin-9-amine
CID 14089332
N'-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073267
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]acridin-9-amine
CID 44715022
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013477
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
3-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847806
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 9071256

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine?
The IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine (CID 44715087) is N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine.
What is the SMILES notation for N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine?
The canonical SMILES for N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=N/Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine?
The InChIKey is YVWPAUWDCXVQJT-RWPZCVJISA-N. The full InChI is InChI=1S/C26H22ClN5/c1-17-22(18(2)32(31-17)16-19-9-3-6-12-23(19)27)15-28-30-26-20-10-4-7-13-24(20)29-25-14-8-5-11-21(25)26/h3-15H,16H2,1-2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine?
N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine has a molecular weight of 439.95 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine is sourced from PubChem (CID 44715087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).