N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine

C21H17N3S — CID 740213

IUPACN-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine
SMILESC(=N/Cc1ccccc1)\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H17N3S/c1-3-8-17(9-4-1)14-22-15-18-16-24(19-10-5-2-6-11-19)23-21(18)20-12-7-13-25-20/h1-13,15-16H,14H2/b22-15+
InChIKeyXSZFGZMXKLQXND-PXLXIMEGSA-N
MW343.46 g/mol
LogP5.22
Rot. Bonds5

About N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine

N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine (PubChem CID 740213) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine.

Molecular Properties

Compound NameN-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine
PubChem CID740213
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC NameN-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine
SMILESC(=N/Cc1ccccc1)\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H17N3S/c1-3-8-17(9-4-1)14-22-15-18-16-24(19-10-5-2-6-11-19)23-21(18)20-12-7-13-25-20/h1-13,15-16H,14H2/b22-15+
InChIKeyXSZFGZMXKLQXND-PXLXIMEGSA-N
XLogP5.22
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine?
The IUPAC name of N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine (CID 740213) is N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine.
What is the SMILES notation for N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine?
The canonical SMILES for N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine is C(=N/Cc1ccccc1)\c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine?
The InChIKey is XSZFGZMXKLQXND-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H17N3S/c1-3-8-17(9-4-1)14-22-15-18-16-24(19-10-5-2-6-11-19)23-21(18)20-12-7-13-25-20/h1-13,15-16H,14H2/b22-15+.
What are the key properties of N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine?
N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine has a molecular weight of 343.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine is sourced from PubChem (CID 740213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).