4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide

C20H19N5O3 — CID 6253764

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C20H19N5O3/c1-14-10-15(2)24(23-14)13-16-6-8-18(9-7-16)20(26)22-21-12-17-4-3-5-19(11-17)25(27)28/h3-12H,13H2,1-2H3,(H,22,26)/b21-12-
InChIKeyRVCJCIURZSEANC-MTJSOVHGSA-N
MW377.40 g/mol
LogP3.22
Rot. Bonds6

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide (PubChem CID 6253764) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
PubChem CID6253764
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C20H19N5O3/c1-14-10-15(2)24(23-14)13-16-6-8-18(9-7-16)20(26)22-21-12-17-4-3-5-19(11-17)25(27)28/h3-12H,13H2,1-2H3,(H,22,26)/b21-12-
InChIKeyRVCJCIURZSEANC-MTJSOVHGSA-N
XLogP3.22
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 3986151
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6874502
4-(morpholin-4-ylmethyl)-N-[(3-nitrophenyl)methylideneamino]benzamide
CID 3665630
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716114
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 135650678
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 6106433
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide (CID 6253764) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is RVCJCIURZSEANC-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-14-10-15(2)24(23-14)13-16-6-8-18(9-7-16)20(26)22-21-12-17-4-3-5-19(11-17)25(27)28/h3-12H,13H2,1-2H3,(H,22,26)/b21-12-.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 377.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 6253764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).