1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H17N3OS — CID 168669791

IUPAC1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCCCn1cc(N2CC(CS)CC2=O)cn1
InChIInChI=1S/C11H17N3OS/c1-2-3-13-7-10(5-12-13)14-6-9(8-16)4-11(14)15/h5,7,9,16H,2-4,6,8H2,1H3
InChIKeyNHLNJVRYIIJMHK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.58
Rot. Bonds4

About 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669791) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669791
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCCCn1cc(N2CC(CS)CC2=O)cn1
InChIInChI=1S/C11H17N3OS/c1-2-3-13-7-10(5-12-13)14-6-9(8-16)4-11(14)15/h5,7,9,16H,2-4,6,8H2,1H3
InChIKeyNHLNJVRYIIJMHK-UHFFFAOYSA-N
XLogP1.58
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-(1-propylpyrazol-4-yl)pyrrolidin-2-one
CID 168659272
4-(aminomethyl)-1-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolidin-2-one
CID 168661317
[1-[1-(2-hydroxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677743
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
[1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681795
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-4-ethenylpyrrolidin-2-one
CID 168684258
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171

Frequently Asked Questions

What is the IUPAC name of 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669791) is 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is CCCn1cc(N2CC(CS)CC2=O)cn1.
What is the InChIKey of 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is NHLNJVRYIIJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-2-3-13-7-10(5-12-13)14-6-9(8-16)4-11(14)15/h5,7,9,16H,2-4,6,8H2,1H3.
What are the key properties of 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 239.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylpyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).