1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C10H15N3OS — CID 168670791

IUPAC1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCn1ccc(CN2CC(CS)CC2=O)n1
InChIInChI=1S/C10H15N3OS/c1-12-3-2-9(11-12)6-13-5-8(7-15)4-10(13)14/h2-3,8,15H,4-7H2,1H3
InChIKeyYPZJVQDRQKMMPG-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.70
Rot. Bonds3

About 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670791) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670791
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCn1ccc(CN2CC(CS)CC2=O)n1
InChIInChI=1S/C10H15N3OS/c1-12-3-2-9(11-12)6-13-5-8(7-15)4-10(13)14/h2-3,8,15H,4-7H2,1H3
InChIKeyYPZJVQDRQKMMPG-UHFFFAOYSA-N
XLogP0.70
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.70
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

1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 82874575
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669914
2-[(1-methylpyrazol-3-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82875976
[1-[(1-methylpyrazol-3-yl)methyl]azetidin-3-yl]methanol
CID 82876865
3-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperazin-2-one
CID 82877165
1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669215
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671103
1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671135
3-(cyclopropylamino)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-one
CID 82874672

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670791) is 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is Cn1ccc(CN2CC(CS)CC2=O)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YPZJVQDRQKMMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-12-3-2-9(11-12)6-13-5-8(7-15)4-10(13)14/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 225.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).