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

C12H14ClN5S — CID 79287886

IUPAC4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cscn1
InChIInChI=1S/C12H14ClN5S/c1-7(13)11-15-10-8(2)16-17(3)12(10)18(11)4-9-5-19-6-14-9/h5-7H,4H2,1-3H3
InChIKeyIFJASEAIVRESSI-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.88
Rot. Bonds3

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

4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole (PubChem CID 79287886) has the molecular formula C12H14ClN5S and a molecular weight of 295.80 g/mol. Its IUPAC name is 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
PubChem CID79287886
Molecular FormulaC12H14ClN5S
Molecular Weight295.80 g/mol
Exact Mass295.07
IUPAC Name4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cscn1
InChIInChI=1S/C12H14ClN5S/c1-7(13)11-15-10-8(2)16-17(3)12(10)18(11)4-9-5-19-6-14-9/h5-7H,4H2,1-3H3
InChIKeyIFJASEAIVRESSI-UHFFFAOYSA-N
XLogP2.88
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.88
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 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole (CID 79287886) is 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole is Cc1nn(C)c2c1nc(C(C)Cl)n2Cc1cscn1.
What is the InChIKey of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole?
The InChIKey is IFJASEAIVRESSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5S/c1-7(13)11-15-10-8(2)16-17(3)12(10)18(11)4-9-5-19-6-14-9/h5-7H,4H2,1-3H3.
What are the key properties of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole?
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole has a molecular weight of 295.80 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 79287886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).