1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one

C15H16N4O2S — CID 101369227

IUPAC1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
SMILESCc1c(N2C(=O)[C@@H](C)NC2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C15H16N4O2S/c1-9-13(20)18(15(22)16-9)12-10(2)17(3)19(14(12)21)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,16,22)/t9-/m1/s1
InChIKeyWYLBNUXSHKGCNP-SECBINFHSA-N
MW316.39 g/mol
LogP1.09
Rot. Bonds2

About 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one (PubChem CID 101369227) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
PubChem CID101369227
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
SMILESCc1c(N2C(=O)[C@@H](C)NC2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C15H16N4O2S/c1-9-13(20)18(15(22)16-9)12-10(2)17(3)19(14(12)21)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,16,22)/t9-/m1/s1
InChIKeyWYLBNUXSHKGCNP-SECBINFHSA-N
XLogP1.09
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853799
(5R)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853800
(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6548715
(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-methyl-3-oxo-1H-pyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 166356750
(5S)-3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 26684095
2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 6988865
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4277177
CID 175754430
CID 175754430
(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27566757
4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207629
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 1356461

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one (CID 101369227) is 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one is Cc1c(N2C(=O)[C@@H](C)NC2=S)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one?
The InChIKey is WYLBNUXSHKGCNP-SECBINFHSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9-13(20)18(15(22)16-9)12-10(2)17(3)19(14(12)21)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,16,22)/t9-/m1/s1.
What are the key properties of 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 316.39 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 101369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).