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

C21H19N3OS2 — CID 7314929

IUPAC(4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)[C@H]1Sc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3OS2/c1-2-9-17-19(20(25)24(23-17)16-12-7-4-8-13-16)27-21-22-18(14-26-21)15-10-5-3-6-11-15/h3-8,10-14,19H,2,9H2,1H3/t19-/m0/s1
InChIKeyAUHDTTDMBYSUHR-IBGZPJMESA-N
MW393.54 g/mol
LogP5.47
Rot. Bonds6

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

(4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one (PubChem CID 7314929) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one
PubChem CID7314929
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name(4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)[C@H]1Sc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3OS2/c1-2-9-17-19(20(25)24(23-17)16-12-7-4-8-13-16)27-21-22-18(14-26-21)15-10-5-3-6-11-15/h3-8,10-14,19H,2,9H2,1H3/t19-/m0/s1
InChIKeyAUHDTTDMBYSUHR-IBGZPJMESA-N
XLogP5.47
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.47
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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Related Compounds

(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
CID 11898558
(3S)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]oxolan-2-one
CID 2304233
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
CID 98522424
1-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
CID 38113238
6-(1-hydroxypropyl)-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22436323
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 112783039
3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
CID 171354989
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
CID 175209134

Frequently Asked Questions

What is the IUPAC name of (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one (CID 7314929) is (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one is CCCC1=NN(c2ccccc2)C(=O)[C@H]1Sc1nc(-c2ccccc2)cs1.
What is the InChIKey of (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one?
The InChIKey is AUHDTTDMBYSUHR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-2-9-17-19(20(25)24(23-17)16-12-7-4-8-13-16)27-21-22-18(14-26-21)15-10-5-3-6-11-15/h3-8,10-14,19H,2,9H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one?
(4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one has a molecular weight of 393.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 7314929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).