3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one

C9H10N4O2S — CID 134695033

IUPAC3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(=S)C1C(=O)NN=C1C
InChIInChI=1S/C9H10N4O2S/c1-3-5(8(14)12-10-3)7(16)6-4(2)11-13-9(6)15/h5-6H,1-2H3,(H,12,14)(H,13,15)
InChIKeyCMQFXUREKWHABC-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.40
Rot. Bonds2

About 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one

3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one (PubChem CID 134695033) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one
PubChem CID134695033
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(=S)C1C(=O)NN=C1C
InChIInChI=1S/C9H10N4O2S/c1-3-5(8(14)12-10-3)7(16)6-4(2)11-13-9(6)15/h5-6H,1-2H3,(H,12,14)(H,13,15)
InChIKeyCMQFXUREKWHABC-UHFFFAOYSA-N
XLogP-0.40
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one (CID 134695033) is 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1C(=S)C1C(=O)NN=C1C.
What is the InChIKey of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one?
The InChIKey is CMQFXUREKWHABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-3-5(8(14)12-10-3)7(16)6-4(2)11-13-9(6)15/h5-6H,1-2H3,(H,12,14)(H,13,15).
What are the key properties of 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one?
3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one has a molecular weight of 238.27 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-5-oxo-1,4-dihydropyrazole-4-carbothioyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 134695033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).