3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one

C22H17N3OS — CID 164617385

IUPAC3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccs1
InChIInChI=1S/C22H17N3OS/c26-20(21-12-7-15-27-21)13-14-23-22-16-19(17-8-3-1-4-9-17)24-25(22)18-10-5-2-6-11-18/h1-16,23H
InChIKeyPOVFJFLJOKJHND-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.41
Rot. Bonds6

About 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one

3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 164617385) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID164617385
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccs1
InChIInChI=1S/C22H17N3OS/c26-20(21-12-7-15-27-21)13-14-23-22-16-19(17-8-3-1-4-9-17)24-25(22)18-10-5-2-6-11-18/h1-16,23H
InChIKeyPOVFJFLJOKJHND-UHFFFAOYSA-N
XLogP5.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one (CID 164617385) is 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one is O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccs1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is POVFJFLJOKJHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-20(21-12-7-15-27-21)13-14-23-22-16-19(17-8-3-1-4-9-17)24-25(22)18-10-5-2-6-11-18/h1-16,23H.
What are the key properties of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one?
3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 371.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 164617385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).