4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

C21H15ClN4OS — CID 6904559

IUPAC4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4OS/c22-17-10-8-15(9-11-17)21(27)24-23-13-16-14-26(18-5-2-1-3-6-18)25-20(16)19-7-4-12-28-19/h1-14H,(H,24,27)/b23-13+
InChIKeyXVCGAQSERUNXEO-YDZHTSKRSA-N
MW406.90 g/mol
LogP5.02
Rot. Bonds5

About 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 6904559) has the molecular formula C21H15ClN4OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID6904559
Molecular FormulaC21H15ClN4OS
Molecular Weight406.90 g/mol
Exact Mass406.07
IUPAC Name4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4OS/c22-17-10-8-15(9-11-17)21(27)24-23-13-16-14-26(18-5-2-1-3-6-18)25-20(16)19-7-4-12-28-19/h1-14H,(H,24,27)/b23-13+
InChIKeyXVCGAQSERUNXEO-YDZHTSKRSA-N
XLogP5.02
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (CID 6904559) is 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is XVCGAQSERUNXEO-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15ClN4OS/c22-17-10-8-15(9-11-17)21(27)24-23-13-16-14-26(18-5-2-1-3-6-18)25-20(16)19-7-4-12-28-19/h1-14H,(H,24,27)/b23-13+.
What are the key properties of 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 406.90 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 6904559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).