N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide

C20H18N8O — CID 42998225

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H18N8O/c1-14-19(15(2)28(24-14)18-6-4-3-5-7-18)12-21-23-20(29)16-8-10-17(11-9-16)27-13-22-25-26-27/h3-13H,1-2H3,(H,23,29)/b21-12+
InChIKeyHQBULIWPCGJLIG-CIAFOILYSA-N
MW386.42 g/mol
LogP2.23
Rot. Bonds5

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide (PubChem CID 42998225) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
PubChem CID42998225
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H18N8O/c1-14-19(15(2)28(24-14)18-6-4-3-5-7-18)12-21-23-20(29)16-8-10-17(11-9-16)27-13-22-25-26-27/h3-13H,1-2H3,(H,23,29)/b21-12+
InChIKeyHQBULIWPCGJLIG-CIAFOILYSA-N
XLogP2.23
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.23
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-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553512
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804600
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
N-[(2-fluorophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4854323
methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate
CID 42998177
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
4-methoxy-N-[(Z)-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 5452451
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105907
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide (CID 42998225) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The InChIKey is HQBULIWPCGJLIG-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N8O/c1-14-19(15(2)28(24-14)18-6-4-3-5-7-18)12-21-23-20(29)16-8-10-17(11-9-16)27-13-22-25-26-27/h3-13H,1-2H3,(H,23,29)/b21-12+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide has a molecular weight of 386.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 42998225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).