N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide

C25H21N5O4 — CID 6175507

IUPACN-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H21N5O4/c1-18-6-5-7-19(14-18)25-20(16-29(28-25)21-8-3-2-4-9-21)15-26-27-24(31)17-34-23-12-10-22(11-13-23)30(32)33/h2-16H,17H2,1H3,(H,27,31)/b26-15-
InChIKeyCBIHKOQSMFMPGC-YSMPRRRNSA-N
MW455.47 g/mol
LogP4.29
Rot. Bonds8

About N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide

N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide (PubChem CID 6175507) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
PubChem CID6175507
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC NameN-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H21N5O4/c1-18-6-5-7-19(14-18)25-20(16-29(28-25)21-8-3-2-4-9-21)15-26-27-24(31)17-34-23-12-10-22(11-13-23)30(32)33/h2-16H,17H2,1H3,(H,27,31)/b26-15-
InChIKeyCBIHKOQSMFMPGC-YSMPRRRNSA-N
XLogP4.29
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 6068870
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4276530
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
2-hydroxy-N-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 34257215

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide (CID 6175507) is N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide?
The InChIKey is CBIHKOQSMFMPGC-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-18-6-5-7-19(14-18)25-20(16-29(28-25)21-8-3-2-4-9-21)15-26-27-24(31)17-34-23-12-10-22(11-13-23)30(32)33/h2-16H,17H2,1H3,(H,27,31)/b26-15-.
What are the key properties of N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide?
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide has a molecular weight of 455.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 6175507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).