2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine

C22H21N3S — CID 4792479

IUPAC2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESc1ccc(CCNCc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C22H21N3S/c1-3-8-18(9-4-1)13-14-23-16-19-17-25(20-10-5-2-6-11-20)24-22(19)21-12-7-15-26-21/h1-12,15,17,23H,13-14,16H2
InChIKeyTUAXLKKLNJZXJH-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.93
Rot. Bonds7

About 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine

2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine (PubChem CID 4792479) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
PubChem CID4792479
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESc1ccc(CCNCc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C22H21N3S/c1-3-8-18(9-4-1)13-14-23-16-19-17-25(20-10-5-2-6-11-20)24-22(19)21-12-7-15-26-21/h1-12,15,17,23H,13-14,16H2
InChIKeyTUAXLKKLNJZXJH-UHFFFAOYSA-N
XLogP4.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine (CID 4792479) is 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine is c1ccc(CCNCc2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is TUAXLKKLNJZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-3-8-18(9-4-1)13-14-23-16-19-17-25(20-10-5-2-6-11-20)24-22(19)21-12-7-15-26-21/h1-12,15,17,23H,13-14,16H2.
What are the key properties of 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine?
2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 359.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 4792479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).