(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one

C31H25N3OS — CID 5466653

IUPAC(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C\c1ccccc1
InChIInChI=1S/C31H25N3OS/c1-22(20-24-12-6-3-7-13-24)18-19-29(35)30-23(2)32-31(36-30)34-28(26-16-10-5-11-17-26)21-27(33-34)25-14-8-4-9-15-25/h3-21H,1-2H3/b19-18+,22-20+
InChIKeyFGKMUICUBCAKMJ-RFBAJPLNSA-N
MW487.63 g/mol
LogP7.81
Rot. Bonds7

About (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one

(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one (PubChem CID 5466653) has the molecular formula C31H25N3OS and a molecular weight of 487.63 g/mol. Its IUPAC name is (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one
PubChem CID5466653
Molecular FormulaC31H25N3OS
Molecular Weight487.63 g/mol
Exact Mass487.17
IUPAC Name(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C\c1ccccc1
InChIInChI=1S/C31H25N3OS/c1-22(20-24-12-6-3-7-13-24)18-19-29(35)30-23(2)32-31(36-30)34-28(26-16-10-5-11-17-26)21-27(33-34)25-14-8-4-9-15-25/h3-21H,1-2H3/b19-18+,22-20+
InChIKeyFGKMUICUBCAKMJ-RFBAJPLNSA-N
XLogP7.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one (CID 5466653) is (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one is CC(/C=C/C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C\c1ccccc1.
What is the InChIKey of (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one?
The InChIKey is FGKMUICUBCAKMJ-RFBAJPLNSA-N. The full InChI is InChI=1S/C31H25N3OS/c1-22(20-24-12-6-3-7-13-24)18-19-29(35)30-23(2)32-31(36-30)34-28(26-16-10-5-11-17-26)21-27(33-34)25-14-8-4-9-15-25/h3-21H,1-2H3/b19-18+,22-20+.
What are the key properties of (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one?
(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one has a molecular weight of 487.63 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 5466653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).