4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one

C12H14ClN5OS — CID 106382579

IUPAC4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2Cc1csc(=O)[nH]1
InChIInChI=1S/C12H14ClN5OS/c1-6(13)10-15-9-7(2)16-17(3)11(9)18(10)4-8-5-20-12(19)14-8/h5-6H,4H2,1-3H3,(H,14,19)
InChIKeyFMRYUEHOBAAOAB-UHFFFAOYSA-N
MW311.80 g/mol
LogP2.18
Rot. Bonds3

About 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one

4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382579) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382579
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2Cc1csc(=O)[nH]1
InChIInChI=1S/C12H14ClN5OS/c1-6(13)10-15-9-7(2)16-17(3)11(9)18(10)4-8-5-20-12(19)14-8/h5-6H,4H2,1-3H3,(H,14,19)
InChIKeyFMRYUEHOBAAOAB-UHFFFAOYSA-N
XLogP2.18
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886
5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106036570
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
CID 106382655
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
5-(1-chloroethyl)-6-(2-ethoxyethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297389
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
5-(1-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296969
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
CID 106005079
5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 114101213
2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
CID 79276704

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one (CID 106382579) is 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one is Cc1nn(C)c2c1nc(C(C)Cl)n2Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is FMRYUEHOBAAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-6(13)10-15-9-7(2)16-17(3)11(9)18(10)4-8-5-20-12(19)14-8/h5-6H,4H2,1-3H3,(H,14,19).
What are the key properties of 4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one?
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 311.80 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 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]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).