2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

C21H14Cl2N4OS — CID 126372269

IUPAC2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N4OS/c22-15-8-9-17(18(23)11-15)21(28)25-24-12-14-13-27(16-5-2-1-3-6-16)26-20(14)19-7-4-10-29-19/h1-13H,(H,25,28)/b24-12-
InChIKeyBTFJPHMIEBXVKJ-MSXFZWOLSA-N
MW441.34 g/mol
LogP5.67
Rot. Bonds5

About 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 126372269) has the molecular formula C21H14Cl2N4OS and a molecular weight of 441.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID126372269
Molecular FormulaC21H14Cl2N4OS
Molecular Weight441.34 g/mol
Exact Mass440.03
IUPAC Name2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N4OS/c22-15-8-9-17(18(23)11-15)21(28)25-24-12-14-13-27(16-5-2-1-3-6-16)26-20(14)19-7-4-10-29-19/h1-13H,(H,25,28)/b24-12-
InChIKeyBTFJPHMIEBXVKJ-MSXFZWOLSA-N
XLogP5.67
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
2-amino-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 21370941
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
CID 4555305
4-fluoro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6180975
1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
2,5-dichloro-N-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
CID 2127687
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 4292798
N-[[3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-hydroxybenzamide
CID 2330365
3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
CID 7417340
1,3-diphenyl-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-4-carboxamide
CID 7929589

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (CID 126372269) is 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is BTFJPHMIEBXVKJ-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H14Cl2N4OS/c22-15-8-9-17(18(23)11-15)21(28)25-24-12-14-13-27(16-5-2-1-3-6-16)26-20(14)19-7-4-10-29-19/h1-13H,(H,25,28)/b24-12-.
What are the key properties of 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 441.34 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 126372269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).