N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide

C19H14Cl2N8O — CID 46804600

IUPACN-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C19H14Cl2N8O/c1-12-17(18(21)29(25-12)16-4-2-3-14(20)9-16)10-22-24-19(30)13-5-7-15(8-6-13)28-11-23-26-27-28/h2-11H,1H3,(H,24,30)/b22-10+
InChIKeyHFUZWJZVWDNVNL-LSHDLFTRSA-N
MW441.28 g/mol
LogP3.23
Rot. Bonds5

About N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide

N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide (PubChem CID 46804600) has the molecular formula C19H14Cl2N8O and a molecular weight of 441.28 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
PubChem CID46804600
Molecular FormulaC19H14Cl2N8O
Molecular Weight441.28 g/mol
Exact Mass440.07
IUPAC NameN-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C19H14Cl2N8O/c1-12-17(18(21)29(25-12)16-4-2-3-14(20)9-16)10-22-24-19(30)13-5-7-15(8-6-13)28-11-23-26-27-28/h2-11H,1H3,(H,24,30)/b22-10+
InChIKeyHFUZWJZVWDNVNL-LSHDLFTRSA-N
XLogP3.23
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998225
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 3952335
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-ethoxybenzamide
CID 9215095
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
N-[(E)-(3,4-difluorophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42999207
2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
CID 6088070
N'-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 27686221

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide (CID 46804600) is N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide?
The InChIKey is HFUZWJZVWDNVNL-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H14Cl2N8O/c1-12-17(18(21)29(25-12)16-4-2-3-14(20)9-16)10-22-24-19(30)13-5-7-15(8-6-13)28-11-23-26-27-28/h2-11H,1H3,(H,24,30)/b22-10+.
What are the key properties of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide?
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide has a molecular weight of 441.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 46804600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).