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

C13H16ClN5S — CID 79288614

IUPAC2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCc1csc(CCn2c(CCl)nc3c(C)nn(C)c32)n1
InChIInChI=1S/C13H16ClN5S/c1-8-7-20-11(15-8)4-5-19-10(6-14)16-12-9(2)17-18(3)13(12)19/h7H,4-6H2,1-3H3
InChIKeyVCXWZWBOOYMZOU-UHFFFAOYSA-N
MW309.83 g/mol
LogP2.82
Rot. Bonds4

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

2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole (PubChem CID 79288614) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
PubChem CID79288614
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC Name2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCc1csc(CCn2c(CCl)nc3c(C)nn(C)c32)n1
InChIInChI=1S/C13H16ClN5S/c1-8-7-20-11(15-8)4-5-19-10(6-14)16-12-9(2)17-18(3)13(12)19/h7H,4-6H2,1-3H3
InChIKeyVCXWZWBOOYMZOU-UHFFFAOYSA-N
XLogP2.82
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 52.82
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)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole (CID 79288614) is 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole is Cc1csc(CCn2c(CCl)nc3c(C)nn(C)c32)n1.
What is the InChIKey of 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
The InChIKey is VCXWZWBOOYMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c1-8-7-20-11(15-8)4-5-19-10(6-14)16-12-9(2)17-18(3)13(12)19/h7H,4-6H2,1-3H3.
What are the key properties of 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole has a molecular weight of 309.83 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79288614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).