4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one

C22H21N3OS2 — CID 3554793

IUPAC4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)C1Sc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C22H21N3OS2/c1-3-7-18-20(21(26)25(24-18)17-8-5-4-6-9-17)28-22-23-19(14-27-22)16-12-10-15(2)11-13-16/h4-6,8-14,20H,3,7H2,1-2H3
InChIKeySTSKRXGJLNAZCC-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.78
Rot. Bonds6

About 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one

4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one (PubChem CID 3554793) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
PubChem CID3554793
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)C1Sc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C22H21N3OS2/c1-3-7-18-20(21(26)25(24-18)17-8-5-4-6-9-17)28-22-23-19(14-27-22)16-12-10-15(2)11-13-16/h4-6,8-14,20H,3,7H2,1-2H3
InChIKeySTSKRXGJLNAZCC-UHFFFAOYSA-N
XLogP5.78
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
The IUPAC name of 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one (CID 3554793) is 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one is CCCC1=NN(c2ccccc2)C(=O)C1Sc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
The InChIKey is STSKRXGJLNAZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-3-7-18-20(21(26)25(24-18)17-8-5-4-6-9-17)28-22-23-19(14-27-22)16-12-10-15(2)11-13-16/h4-6,8-14,20H,3,7H2,1-2H3.
What are the key properties of 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one has a molecular weight of 407.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-2-phenyl-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 3554793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).