6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one

C15H15N5O4S — CID 136879635

IUPAC6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n(C)c1=S
InChIInChI=1S/C15H15N5O4S/c1-18-13(21)12(14(22)19(2)15(18)25)11-7-10(16-17-11)8-3-5-9(6-4-8)20(23)24/h3-6,10,16,21H,7H2,1-2H3/t10-/m0/s1
InChIKeyDDUQNEQCKPSHHO-JTQLQIEISA-N
MW361.38 g/mol
LogP1.51
Rot. Bonds3

About 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879635) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID136879635
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n(C)c1=S
InChIInChI=1S/C15H15N5O4S/c1-18-13(21)12(14(22)19(2)15(18)25)11-7-10(16-17-11)8-3-5-9(6-4-8)20(23)24/h3-6,10,16,21H,7H2,1-2H3/t10-/m0/s1
InChIKeyDDUQNEQCKPSHHO-JTQLQIEISA-N
XLogP1.51
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one (CID 136879635) is 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n(C)c1=S.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DDUQNEQCKPSHHO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-18-13(21)12(14(22)19(2)15(18)25)11-7-10(16-17-11)8-3-5-9(6-4-8)20(23)24/h3-6,10,16,21H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 361.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).