N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide

C17H12ClN5O3 — CID 4748531

IUPACN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1cn[nH]c1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN5O3/c18-14-5-1-11(2-6-14)16-13(9-19-21-16)10-20-22-17(24)12-3-7-15(8-4-12)23(25)26/h1-10H,(H,19,21)(H,22,24)
InChIKeyYJERBYUDFVAEMY-UHFFFAOYSA-N
MW369.77 g/mol
LogP3.40
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 4748531) has the molecular formula C17H12ClN5O3 and a molecular weight of 369.77 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
PubChem CID4748531
Molecular FormulaC17H12ClN5O3
Molecular Weight369.77 g/mol
Exact Mass369.06
IUPAC NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1cn[nH]c1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN5O3/c18-14-5-1-11(2-6-14)16-13(9-19-21-16)10-20-22-17(24)12-3-7-15(8-4-12)23(25)26/h1-10H,(H,19,21)(H,22,24)
InChIKeyYJERBYUDFVAEMY-UHFFFAOYSA-N
XLogP3.40
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
N-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135588704
4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
2,5-dichloro-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 1014831
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135533808
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
2-(4-chlorophenoxy)-N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136807840
2-(4-chlorophenoxy)-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 4176450

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide (CID 4748531) is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide is O=C(NN=Cc1cn[nH]c1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is YJERBYUDFVAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3/c18-14-5-1-11(2-6-14)16-13(9-19-21-16)10-20-22-17(24)12-3-7-15(8-4-12)23(25)26/h1-10H,(H,19,21)(H,22,24).
What are the key properties of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 369.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 4748531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).