N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide

C18H14ClN5O4 — CID 3684794

IUPACN-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O4/c1-11-16(18(26)23(22-11)14-7-5-13(19)6-8-14)10-20-21-17(25)12-3-2-4-15(9-12)24(27)28/h2-10,22H,1H3,(H,21,25)
InChIKeyCUNQBXJRRXYDBD-UHFFFAOYSA-N
MW399.79 g/mol
LogP2.80
Rot. Bonds5

About N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide

N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 3684794) has the molecular formula C18H14ClN5O4 and a molecular weight of 399.79 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
PubChem CID3684794
Molecular FormulaC18H14ClN5O4
Molecular Weight399.79 g/mol
Exact Mass399.07
IUPAC NameN-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O4/c1-11-16(18(26)23(22-11)14-7-5-13(19)6-8-14)10-20-21-17(25)12-3-2-4-15(9-12)24(27)28/h2-10,22H,1H3,(H,21,25)
InChIKeyCUNQBXJRRXYDBD-UHFFFAOYSA-N
XLogP2.80
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 136854058
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
2-(4-chlorophenyl)-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 3644709
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 137302245
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 136918252

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide (CID 3684794) is N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is CUNQBXJRRXYDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4/c1-11-16(18(26)23(22-11)14-7-5-13(19)6-8-14)10-20-21-17(25)12-3-2-4-15(9-12)24(27)28/h2-10,22H,1H3,(H,21,25).
What are the key properties of N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide?
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 399.79 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 3684794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).