2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione

C28H18N2O2S — CID 2814633

IUPAC2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione
SMILESO=C1C(=C2C(c3cccs3)C(c3ccccc3)=NN2c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C28H18N2O2S/c31-27-20-14-7-8-15-21(20)28(32)24(27)26-23(22-16-9-17-33-22)25(18-10-3-1-4-11-18)29-30(26)19-12-5-2-6-13-19/h1-17,23H
InChIKeyWMKKIFTVEITJDE-UHFFFAOYSA-N
MW446.53 g/mol
LogP6.09
Rot. Bonds3

About 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione

2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione (PubChem CID 2814633) has the molecular formula C28H18N2O2S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione
PubChem CID2814633
Molecular FormulaC28H18N2O2S
Molecular Weight446.53 g/mol
Exact Mass446.11
IUPAC Name2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione
SMILESO=C1C(=C2C(c3cccs3)C(c3ccccc3)=NN2c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C28H18N2O2S/c31-27-20-14-7-8-15-21(20)28(32)24(27)26-23(22-16-9-17-33-22)25(18-10-3-1-4-11-18)29-30(26)19-12-5-2-6-13-19/h1-17,23H
InChIKeyWMKKIFTVEITJDE-UHFFFAOYSA-N
XLogP6.09
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione?
The IUPAC name of 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione (CID 2814633) is 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione.
What is the SMILES notation for 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione?
The canonical SMILES for 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione is O=C1C(=C2C(c3cccs3)C(c3ccccc3)=NN2c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione?
The InChIKey is WMKKIFTVEITJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O2S/c31-27-20-14-7-8-15-21(20)28(32)24(27)26-23(22-16-9-17-33-22)25(18-10-3-1-4-11-18)29-30(26)19-12-5-2-6-13-19/h1-17,23H.
What are the key properties of 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione?
2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione has a molecular weight of 446.53 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diphenyl-4-thiophen-2-yl-4H-pyrazol-3-ylidene)indene-1,3-dione is sourced from PubChem (CID 2814633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).