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

C13H13N5O3 — CID 5412079

IUPACN-[(Z)-(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-AUWJEWJLSA-N
MW287.28 g/mol
LogP1.40
Rot. Bonds4

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

N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 5412079) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
PubChem CID5412079
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[(Z)-(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-AUWJEWJLSA-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'}

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Related Compounds

N-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}acetamide
CID 833517
4-nitro-N'-[(1E)-pyridin-2-ylmethylene]benzohydrazide
CID 9676716
N-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}butanamide
CID 833520
N-[4-(3-methylpyrazole-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 833522
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2419909
N-(1-methyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 4865106
(2E)-1-(1,3-Dimethylpyrazol-4-YL)-3-(4-nitrophenyl)prop-2-EN-1-one
CID 5758586
5-(1-Methyl-1H-pyrrol-2-yl)-2H-pyrazole-3-carboxylic acid (4-nitro-benzylidene)-hydrazide
CID 9563199
N'-{[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}isonicotinohydrazide
CID 9583955
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
4-nitro-N'-(3-pyridinylmethylene)benzohydrazide
CID 6870930

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide (CID 5412079) is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-(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-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is AMTZHBBDTRDGOU-AUWJEWJLSA-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-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
N-[(Z)-(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-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 5412079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).