N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide

C13H13N5O3 — CID 6874457

IUPACN-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C
InChIInChI=1S/C13H13N5O3/c1-9-11(8-15-17(9)2)7-14-16-13(19)10-3-5-12(6-4-10)18(20)21/h3-8H,1-2H3,(H,16,19)/b14-7+
InChIKeyAMTZHBBDTRDGOU-VGOFMYFVSA-N
MW287.28 g/mol
LogP1.40
Rot. Bonds4

About N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide

N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 6874457) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
PubChem CID6874457
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C
InChIInChI=1S/C13H13N5O3/c1-9-11(8-15-17(9)2)7-14-16-13(19)10-3-5-12(6-4-10)18(20)21/h3-8H,1-2H3,(H,16,19)/b14-7+
InChIKeyAMTZHBBDTRDGOU-VGOFMYFVSA-N
XLogP1.40
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.40
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'}

Analyze N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
CID 9015012
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6874154
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2,5-difluorobenzamide
CID 5371131
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
CID 2016237
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide (CID 6874457) is N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide is Cc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C.
What is the InChIKey of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is AMTZHBBDTRDGOU-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-9-11(8-15-17(9)2)7-14-16-13(19)10-3-5-12(6-4-10)18(20)21/h3-8H,1-2H3,(H,16,19)/b14-7+.
What are the key properties of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 287.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 6874457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).