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

C14H18ClN5S — CID 79276704

IUPAC2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCc1csc(C(C)n2c(C(C)Cl)nc3c(C)nn(C)c32)n1
InChIInChI=1S/C14H18ClN5S/c1-7-6-21-13(16-7)10(4)20-12(8(2)15)17-11-9(3)18-19(5)14(11)20/h6,8,10H,1-5H3
InChIKeyREIJSPOCGLVBIE-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.75
Rot. Bonds3

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

2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole (PubChem CID 79276704) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
PubChem CID79276704
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCc1csc(C(C)n2c(C(C)Cl)nc3c(C)nn(C)c32)n1
InChIInChI=1S/C14H18ClN5S/c1-7-6-21-13(16-7)10(4)20-12(8(2)15)17-11-9(3)18-19(5)14(11)20/h6,8,10H,1-5H3
InChIKeyREIJSPOCGLVBIE-UHFFFAOYSA-N
XLogP3.75
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.75
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-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole (CID 79276704) is 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole is Cc1csc(C(C)n2c(C(C)Cl)nc3c(C)nn(C)c32)n1.
What is the InChIKey of 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
The InChIKey is REIJSPOCGLVBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-7-6-21-13(16-7)10(4)20-12(8(2)15)17-11-9(3)18-19(5)14(11)20/h6,8,10H,1-5H3.
What are the key properties of 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole?
2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole has a molecular weight of 323.85 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79276704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).