1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one

C14H15N3OS — CID 168708918

IUPAC1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccccc1-c1cc(N2CC(S)CC2=O)n[nH]1
InChIInChI=1S/C14H15N3OS/c1-9-4-2-3-5-11(9)12-7-13(16-15-12)17-8-10(19)6-14(17)18/h2-5,7,10,19H,6,8H2,1H3,(H,15,16)
InChIKeyIHZFZIDBWCYHPL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.42
Rot. Bonds2

About 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one

1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708918) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708918
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccccc1-c1cc(N2CC(S)CC2=O)n[nH]1
InChIInChI=1S/C14H15N3OS/c1-9-4-2-3-5-11(9)12-7-13(16-15-12)17-8-10(19)6-14(17)18/h2-5,7,10,19H,6,8H2,1H3,(H,15,16)
InChIKeyIHZFZIDBWCYHPL-UHFFFAOYSA-N
XLogP2.42
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one (CID 168708918) is 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one is Cc1ccccc1-c1cc(N2CC(S)CC2=O)n[nH]1.
What is the InChIKey of 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is IHZFZIDBWCYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9-4-2-3-5-11(9)12-7-13(16-15-12)17-8-10(19)6-14(17)18/h2-5,7,10,19H,6,8H2,1H3,(H,15,16).
What are the key properties of 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one?
1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 273.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).