1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one

C14H15N3OS — CID 168709129

IUPAC1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one
SMILESCc1[nH]nc(N2CC(S)CC2=O)c1-c1ccccc1
InChIInChI=1S/C14H15N3OS/c1-9-13(10-5-3-2-4-6-10)14(16-15-9)17-8-11(19)7-12(17)18/h2-6,11,19H,7-8H2,1H3,(H,15,16)
InChIKeyIYJJKUIEQVMDBH-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.42
Rot. Bonds2

About 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one

1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709129) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709129
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one
SMILESCc1[nH]nc(N2CC(S)CC2=O)c1-c1ccccc1
InChIInChI=1S/C14H15N3OS/c1-9-13(10-5-3-2-4-6-10)14(16-15-9)17-8-11(19)7-12(17)18/h2-6,11,19H,7-8H2,1H3,(H,15,16)
InChIKeyIYJJKUIEQVMDBH-UHFFFAOYSA-N
XLogP2.42
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.42
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

1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-[5-(2-methylphenyl)-1H-pyrazol-3-yl]-4-sulfanylpyrrolidin-2-one
CID 168708918
1-(3-ethyl-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708315
1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)piperidin-4-amine
CID 114697748
1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710808
4-amino-1-(4,5-dimethyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168699870
1-(4,5-dimethyl-1H-pyrazol-3-yl)-4-hydroxypyrrolidin-2-one
CID 168702622
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708351
3-bromo-5-methyl-4-phenyl-1H-pyrazole
CID 67384969
1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708962

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one (CID 168709129) is 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one is Cc1[nH]nc(N2CC(S)CC2=O)c1-c1ccccc1.
What is the InChIKey of 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is IYJJKUIEQVMDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9-13(10-5-3-2-4-6-10)14(16-15-9)17-8-11(19)7-12(17)18/h2-6,11,19H,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one?
1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 273.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).