2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide

C14H15BrN4O — CID 9016454

IUPAC2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(C)c(C)c1/C=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C14H15BrN4O/c1-9-12(10(2)19(3)18-9)8-16-17-14(20)11-6-4-5-7-13(11)15/h4-8H,1-3H3,(H,17,20)/b16-8-
InChIKeyKJYXRICKHYGCQX-PXNMLYILSA-N
MW335.21 g/mol
LogP2.56
Rot. Bonds3

About 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide

2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 9016454) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID9016454
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(C)c(C)c1/C=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C14H15BrN4O/c1-9-12(10(2)19(3)18-9)8-16-17-14(20)11-6-4-5-7-13(11)15/h4-8H,1-3H3,(H,17,20)/b16-8-
InChIKeyKJYXRICKHYGCQX-PXNMLYILSA-N
XLogP2.56
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.56
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

5-chloro-2-hydroxy-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
CID 9297976
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
2-bromo-N-[(1-methylbenzimidazol-2-yl)methylideneamino]benzamide
CID 1349987
2-bromo-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 17245319
2-bromo-N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]benzamide
CID 9016496
2-bromo-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 4148800
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885
4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-N-hydroxy-2-methylbenzamide
CID 168908017
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide
CID 171131075
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
2-bromo-N-[(4,5-dimethoxy-2-methylphenyl)methylideneamino]benzamide
CID 3594626

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide (CID 9016454) is 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide is Cc1nn(C)c(C)c1/C=N\NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is KJYXRICKHYGCQX-PXNMLYILSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-9-12(10(2)19(3)18-9)8-16-17-14(20)11-6-4-5-7-13(11)15/h4-8H,1-3H3,(H,17,20)/b16-8-.
What are the key properties of 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 335.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 9016454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).