3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide

C21H22N4O — CID 5397578

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N/N=C\c3ccccc3C)c2)n1
InChIInChI=1S/C21H22N4O/c1-15-7-4-5-9-20(15)13-22-23-21(26)19-10-6-8-18(12-19)14-25-17(3)11-16(2)24-25/h4-13H,14H2,1-3H3,(H,23,26)/b22-13-
InChIKeyGNEPIAIJKXMROE-XKZIYDEJSA-N
MW346.43 g/mol
LogP3.62
Rot. Bonds5

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide (PubChem CID 5397578) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
PubChem CID5397578
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N/N=C\c3ccccc3C)c2)n1
InChIInChI=1S/C21H22N4O/c1-15-7-4-5-9-20(15)13-22-23-21(26)19-10-6-8-18(12-19)14-25-17(3)11-16(2)24-25/h4-13H,14H2,1-3H3,(H,23,26)/b22-13-
InChIKeyGNEPIAIJKXMROE-XKZIYDEJSA-N
XLogP3.62
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6165907
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 6106433
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3572912
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135614667
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 136904996
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3606086
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 3986151
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)sulfonylbenzamide
CID 110166622
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide (CID 5397578) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)N/N=C\c3ccccc3C)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide?
The InChIKey is GNEPIAIJKXMROE-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-7-4-5-9-20(15)13-22-23-21(26)19-10-6-8-18(12-19)14-25-17(3)11-16(2)24-25/h4-13H,14H2,1-3H3,(H,23,26)/b22-13-.
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide has a molecular weight of 346.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5397578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).