methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate

C12H18N4O2S — CID 79300235

IUPACmethyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C(C)C(=O)OC
InChIInChI=1S/C12H18N4O2S/c1-5-6-8-9-10(15(3)14-8)16(12(19)13-9)7(2)11(17)18-4/h7H,5-6H2,1-4H3,(H,13,19)
InChIKeyPWVHTZBHMZKXJZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.12
Rot. Bonds4

About methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate

methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate (PubChem CID 79300235) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate
PubChem CID79300235
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Namemethyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C(C)C(=O)OC
InChIInChI=1S/C12H18N4O2S/c1-5-6-8-9-10(15(3)14-8)16(12(19)13-9)7(2)11(17)18-4/h7H,5-6H2,1-4H3,(H,13,19)
InChIKeyPWVHTZBHMZKXJZ-UHFFFAOYSA-N
XLogP2.12
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate?
The IUPAC name of methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate (CID 79300235) is methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate.
What is the SMILES notation for methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate?
The canonical SMILES for methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate is CCCc1nn(C)c2c1[nH]c(=S)n2C(C)C(=O)OC.
What is the InChIKey of methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate?
The InChIKey is PWVHTZBHMZKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-5-6-8-9-10(15(3)14-8)16(12(19)13-9)7(2)11(17)18-4/h7H,5-6H2,1-4H3,(H,13,19).
What are the key properties of methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate?
methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate has a molecular weight of 282.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate is sourced from PubChem (CID 79300235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).