N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide

C28H19Cl2N7O2 — CID 170853939

IUPACN-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide
SMILES[H]/N=C/C(C(=O)Nc1ccc(Cl)cc1)=C1N=C(/N=N/C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)c2ccccc21
InChIInChI=1S/C28H19Cl2N7O2/c1-16-24(28(39)37(36-16)20-12-8-18(30)9-13-20)15-32-35-26-22-5-3-2-4-21(22)25(34-26)23(14-31)27(38)33-19-10-6-17(29)7-11-19/h2-15,31H,1H3,(H,33,38)/b24-15?,25-23?,31-14+,35-32+
InChIKeyIVJJLOKAQVPEIC-DEWDWMNKSA-N
MW556.41 g/mol
LogP6.51
Rot. Bonds5

About N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide

N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide (PubChem CID 170853939) has the molecular formula C28H19Cl2N7O2 and a molecular weight of 556.41 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide
PubChem CID170853939
Molecular FormulaC28H19Cl2N7O2
Molecular Weight556.41 g/mol
Exact Mass555.10
IUPAC NameN-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide
SMILES[H]/N=C/C(C(=O)Nc1ccc(Cl)cc1)=C1N=C(/N=N/C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)c2ccccc21
InChIInChI=1S/C28H19Cl2N7O2/c1-16-24(28(39)37(36-16)20-12-8-18(30)9-13-20)15-32-35-26-22-5-3-2-4-21(22)25(34-26)23(14-31)27(38)33-19-10-6-17(29)7-11-19/h2-15,31H,1H3,(H,33,38)/b24-15?,25-23?,31-14+,35-32+
InChIKeyIVJJLOKAQVPEIC-DEWDWMNKSA-N
XLogP6.51
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide (CID 170853939) is N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide is [H]/N=C/C(C(=O)Nc1ccc(Cl)cc1)=C1N=C(/N=N/C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)c2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide?
The InChIKey is IVJJLOKAQVPEIC-DEWDWMNKSA-N. The full InChI is InChI=1S/C28H19Cl2N7O2/c1-16-24(28(39)37(36-16)20-12-8-18(30)9-13-20)15-32-35-26-22-5-3-2-4-21(22)25(34-26)23(14-31)27(38)33-19-10-6-17(29)7-11-19/h2-15,31H,1H3,(H,33,38)/b24-15?,25-23?,31-14+,35-32+.
What are the key properties of N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide?
N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide has a molecular weight of 556.41 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide is sourced from PubChem (CID 170853939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).