5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one

C13H16N2OS — CID 20570998

IUPAC5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(C(S)Cc2ccccc2)[nH]1
InChIInChI=1S/C13H16N2OS/c1-2-11-9-12(16)15(14-11)13(17)8-10-6-4-3-5-7-10/h3-7,9,13-14,17H,2,8H2,1H3
InChIKeyPOJHANHXPUGOMQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.41
Rot. Bonds4

About 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one

5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one (PubChem CID 20570998) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one
PubChem CID20570998
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(C(S)Cc2ccccc2)[nH]1
InChIInChI=1S/C13H16N2OS/c1-2-11-9-12(16)15(14-11)13(17)8-10-6-4-3-5-7-10/h3-7,9,13-14,17H,2,8H2,1H3
InChIKeyPOJHANHXPUGOMQ-UHFFFAOYSA-N
XLogP2.41
TPSA37.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
5-Methyl-2-(3-phenylpropyl)-2,3-dihydro-1H-pyrazol-3-one
CID 3715236
3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)propanenitrile
CID 2054802
1-methyl-3-phenyl-1H-pyrazol-5-ol
CID 2763504
1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263
3H-Pyrazol-3-one, 1,2-dihydro-1-methyl-5-phenyl-
CID 10844967
2-benzyl-3-methyl-1H-pyrazol-5-one
CID 12199820
1-isobutyl-3-phenyl-1H-pyrazol-5-ol
CID 66020859
3-Methyl-4-phenyl(ethyl)pyrazol-5-one
CID 129791510
2-[1-(3,4-difluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20361921
2-[1-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20361934
3-Methyl-1-(alpha-methyl-4-fluorobenzyl)-pyrazol-5-one
CID 20571027

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one (CID 20570998) is 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one is CCc1cc(=O)n(C(S)Cc2ccccc2)[nH]1.
What is the InChIKey of 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one?
The InChIKey is POJHANHXPUGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-11-9-12(16)15(14-11)13(17)8-10-6-4-3-5-7-10/h3-7,9,13-14,17H,2,8H2,1H3.
What are the key properties of 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one?
5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 20570998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).