2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole

C13H16ClN5S — CID 79308237

IUPAC2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
SMILESCCn1nc(C)c2nc(CCl)n(CCc3nccs3)c21
InChIInChI=1S/C13H16ClN5S/c1-3-19-13-12(9(2)17-19)16-10(8-14)18(13)6-4-11-15-5-7-20-11/h5,7H,3-4,6,8H2,1-2H3
InChIKeySEBGIUXUSWKLIT-UHFFFAOYSA-N
MW309.83 g/mol
LogP3.00
Rot. Bonds5

About 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole

2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole (PubChem CID 79308237) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
PubChem CID79308237
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC Name2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
SMILESCCn1nc(C)c2nc(CCl)n(CCc3nccs3)c21
InChIInChI=1S/C13H16ClN5S/c1-3-19-13-12(9(2)17-19)16-10(8-14)18(13)6-4-11-15-5-7-20-11/h5,7H,3-4,6,8H2,1-2H3
InChIKeySEBGIUXUSWKLIT-UHFFFAOYSA-N
XLogP3.00
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole (CID 79308237) is 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole is CCn1nc(C)c2nc(CCl)n(CCc3nccs3)c21.
What is the InChIKey of 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
The InChIKey is SEBGIUXUSWKLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c1-3-19-13-12(9(2)17-19)16-10(8-14)18(13)6-4-11-15-5-7-20-11/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole has a molecular weight of 309.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 79308237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).