5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole

C12H13ClN4S — CID 79297314

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2Cc1cccs1
InChIInChI=1S/C12H13ClN4S/c1-8-11-12(16(2)15-8)17(10(6-13)14-11)7-9-4-3-5-18-9/h3-5H,6-7H2,1-2H3
InChIKeyJAFQMDXUOXQXQF-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.93
Rot. Bonds3

About 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 79297314) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID79297314
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2Cc1cccs1
InChIInChI=1S/C12H13ClN4S/c1-8-11-12(16(2)15-8)17(10(6-13)14-11)7-9-4-3-5-18-9/h3-5H,6-7H2,1-2H3
InChIKeyJAFQMDXUOXQXQF-UHFFFAOYSA-N
XLogP2.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole (CID 79297314) is 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2Cc1cccs1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is JAFQMDXUOXQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-8-11-12(16(2)15-8)17(10(6-13)14-11)7-9-4-3-5-18-9/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 280.78 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).