5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one

C12H17N5OS — CID 79297478

IUPAC5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C12H17N5OS/c1-7-10-11(16(3)14-7)17(12(19)13-10)8-4-5-9(18)15(2)6-8/h8H,4-6H2,1-3H3,(H,13,19)
InChIKeyKKSUWUHQGICJLD-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.53
Rot. Bonds1

About 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one

5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one (PubChem CID 79297478) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one
PubChem CID79297478
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C12H17N5OS/c1-7-10-11(16(3)14-7)17(12(19)13-10)8-4-5-9(18)15(2)6-8/h8H,4-6H2,1-3H3,(H,13,19)
InChIKeyKKSUWUHQGICJLD-UHFFFAOYSA-N
XLogP1.53
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one?
The IUPAC name of 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one (CID 79297478) is 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one.
What is the SMILES notation for 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one?
The canonical SMILES for 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one is Cc1nn(C)c2c1[nH]c(=S)n2C1CCC(=O)N(C)C1.
What is the InChIKey of 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one?
The InChIKey is KKSUWUHQGICJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-7-10-11(16(3)14-7)17(12(19)13-10)8-4-5-9(18)15(2)6-8/h8H,4-6H2,1-3H3,(H,13,19).
What are the key properties of 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one?
5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one has a molecular weight of 279.37 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-1-methylpiperidin-2-one is sourced from PubChem (CID 79297478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).