S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate

C27H24N2O2S — CID 2891638

IUPACS-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate
SMILESCC(=O)SC(CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C27H24N2O2S/c1-19-13-15-22(16-14-19)27-24(18-29(28-27)23-11-7-4-8-12-23)26(32-20(2)30)17-25(31)21-9-5-3-6-10-21/h3-16,18,26H,17H2,1-2H3
InChIKeyNVTRBEREWPIMKL-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.44
Rot. Bonds7

About S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate

S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate (PubChem CID 2891638) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate
PubChem CID2891638
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC NameS-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate
SMILESCC(=O)SC(CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C27H24N2O2S/c1-19-13-15-22(16-14-19)27-24(18-29(28-27)23-11-7-4-8-12-23)26(32-20(2)30)17-25(31)21-9-5-3-6-10-21/h3-16,18,26H,17H2,1-2H3
InChIKeyNVTRBEREWPIMKL-UHFFFAOYSA-N
XLogP6.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
1-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]propan-1-one
CID 58302259
3-(4-bromophenyl)-N-phenacyl-1-phenylpyrazole-4-carboxamide
CID 1068304
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
N-(4-acetamidophenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9110013

Frequently Asked Questions

What is the IUPAC name of S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate?
The IUPAC name of S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate (CID 2891638) is S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate.
What is the SMILES notation for S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate?
The canonical SMILES for S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate is CC(=O)SC(CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate?
The InChIKey is NVTRBEREWPIMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-19-13-15-22(16-14-19)27-24(18-29(28-27)23-11-7-4-8-12-23)26(32-20(2)30)17-25(31)21-9-5-3-6-10-21/h3-16,18,26H,17H2,1-2H3.
What are the key properties of S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate?
S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate has a molecular weight of 440.57 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate is sourced from PubChem (CID 2891638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).