N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide

C18H14ClN5O3 — CID 9014963

IUPACN-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O3/c1-12-16(17(19)23(22-12)14-5-3-2-4-6-14)11-20-21-18(25)13-7-9-15(10-8-13)24(26)27/h2-11H,1H3,(H,21,25)/b20-11-
InChIKeyDKJYDWUUIZPQHS-JAIQZWGSSA-N
MW383.80 g/mol
LogP3.51
Rot. Bonds5

About N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide

N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 9014963) has the molecular formula C18H14ClN5O3 and a molecular weight of 383.80 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
PubChem CID9014963
Molecular FormulaC18H14ClN5O3
Molecular Weight383.80 g/mol
Exact Mass383.08
IUPAC NameN-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O3/c1-12-16(17(19)23(22-12)14-5-3-2-4-6-14)11-20-21-18(25)13-7-9-15(10-8-13)24(26)27/h2-11H,1H3,(H,21,25)/b20-11-
InChIKeyDKJYDWUUIZPQHS-JAIQZWGSSA-N
XLogP3.51
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 53.51
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

4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 6884361
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-ethoxybenzamide
CID 9215095
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 920272
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1240252
2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 5442415
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide (CID 9014963) is N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is DKJYDWUUIZPQHS-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H14ClN5O3/c1-12-16(17(19)23(22-12)14-5-3-2-4-6-14)11-20-21-18(25)13-7-9-15(10-8-13)24(26)27/h2-11H,1H3,(H,21,25)/b20-11-.
What are the key properties of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide?
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 383.80 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9014963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).