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

C14H18ClN5S — CID 79286278

IUPAC4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(CCc3cscn3)c21
InChIInChI=1S/C14H18ClN5S/c1-4-20-14-12(10(3)18-20)17-13(9(2)15)19(14)6-5-11-7-21-8-16-11/h7-9H,4-6H2,1-3H3
InChIKeyQNVSEHYWPCOIRR-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.56
Rot. Bonds5

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

4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole (PubChem CID 79286278) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
PubChem CID79286278
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(CCc3cscn3)c21
InChIInChI=1S/C14H18ClN5S/c1-4-20-14-12(10(3)18-20)17-13(9(2)15)19(14)6-5-11-7-21-8-16-11/h7-9H,4-6H2,1-3H3
InChIKeyQNVSEHYWPCOIRR-UHFFFAOYSA-N
XLogP3.56
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 79308337
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazole
CID 79307632
2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-diethylethanamine
CID 79284812
6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79286368
5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 114041799
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66081673
5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79282972
5-(1-chloroethyl)-6-(2-chlorophenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284050
4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63826223

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
The IUPAC name of 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole (CID 79286278) is 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole is CCn1nc(C)c2nc(C(C)Cl)n(CCc3cscn3)c21.
What is the InChIKey of 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
The InChIKey is QNVSEHYWPCOIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-4-20-14-12(10(3)18-20)17-13(9(2)15)19(14)6-5-11-7-21-8-16-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole?
4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole has a molecular weight of 323.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 79286278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).