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

C8H11N3OS — CID 168671956

IUPAC1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cn[nH]c1
InChIInChI=1S/C8H11N3OS/c12-8-1-6(5-13)4-11(8)7-2-9-10-3-7/h2-3,6,13H,1,4-5H2,(H,9,10)
InChIKeyILTFNOUFULFBTD-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.69
Rot. Bonds2

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

1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671956) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671956
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cn[nH]c1
InChIInChI=1S/C8H11N3OS/c12-8-1-6(5-13)4-11(8)7-2-9-10-3-7/h2-3,6,13H,1,4-5H2,(H,9,10)
InChIKeyILTFNOUFULFBTD-UHFFFAOYSA-N
XLogP0.69
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
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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Related Compounds

[5-oxo-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677464
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669791
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671536
[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
CID 168672344
(4R)-4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one
CID 124698691
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671956) is 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ILTFNOUFULFBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c12-8-1-6(5-13)4-11(8)7-2-9-10-3-7/h2-3,6,13H,1,4-5H2,(H,9,10).
What are the key properties of 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 197.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).