1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C10H15N3OS — CID 168670988

IUPAC1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1cn[nH]c1
InChIInChI=1S/C10H15N3OS/c14-10-3-9(7-15)6-13(10)2-1-8-4-11-12-5-8/h4-5,9,15H,1-3,6-7H2,(H,11,12)
InChIKeyGMTPLHVYPZPUAI-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.73
Rot. Bonds4

About 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670988) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670988
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1cn[nH]c1
InChIInChI=1S/C10H15N3OS/c14-10-3-9(7-15)6-13(10)2-1-8-4-11-12-5-8/h4-5,9,15H,1-3,6-7H2,(H,11,12)
InChIKeyGMTPLHVYPZPUAI-UHFFFAOYSA-N
XLogP0.73
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.73
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-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670988) is 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCc1cn[nH]c1.
What is the InChIKey of 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is GMTPLHVYPZPUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c14-10-3-9(7-15)6-13(10)2-1-8-4-11-12-5-8/h4-5,9,15H,1-3,6-7H2,(H,11,12).
What are the key properties of 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 225.32 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-pyrazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).