1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C9H13N3OS — CID 168671124

IUPAC1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1cn[nH]c1
InChIInChI=1S/C9H13N3OS/c13-9-1-7(6-14)4-12(9)5-8-2-10-11-3-8/h2-3,7,14H,1,4-6H2,(H,10,11)
InChIKeyJYCPMBDAZXBFDZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.69
Rot. Bonds3

About 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671124) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671124
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1cn[nH]c1
InChIInChI=1S/C9H13N3OS/c13-9-1-7(6-14)4-12(9)5-8-2-10-11-3-8/h2-3,7,14H,1,4-6H2,(H,10,11)
InChIKeyJYCPMBDAZXBFDZ-UHFFFAOYSA-N
XLogP0.69
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.69
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-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671124) is 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is JYCPMBDAZXBFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c13-9-1-7(6-14)4-12(9)5-8-2-10-11-3-8/h2-3,7,14H,1,4-6H2,(H,10,11).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 211.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).