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

C13H18ClN7 — CID 106303027

IUPAC5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCn1cnnc1Cn1c(CCCl)nc2c(C)nn(C)c21
InChIInChI=1S/C13H18ClN7/c1-4-20-8-15-17-11(20)7-21-10(5-6-14)16-12-9(2)18-19(3)13(12)21/h8H,4-7H2,1-3H3
InChIKeyLSGPFXWSZZATSF-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.52
Rot. Bonds5

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

5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 106303027) has the molecular formula C13H18ClN7 and a molecular weight of 307.79 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID106303027
Molecular FormulaC13H18ClN7
Molecular Weight307.79 g/mol
Exact Mass307.13
IUPAC Name5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCn1cnnc1Cn1c(CCCl)nc2c(C)nn(C)c21
InChIInChI=1S/C13H18ClN7/c1-4-20-8-15-17-11(20)7-21-10(5-6-14)16-12-9(2)18-19(3)13(12)21/h8H,4-7H2,1-3H3
InChIKeyLSGPFXWSZZATSF-UHFFFAOYSA-N
XLogP1.52
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273002
5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
CID 82873179
2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106302994
3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406810
5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296823
6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 106303086
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 106896974
5-(2-chloroethyl)-6-cyclopropyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297236
5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 79285228
5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole
CID 79305845
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
CID 115521013
5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole
CID 106216949

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 106303027) is 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is CCn1cnnc1Cn1c(CCCl)nc2c(C)nn(C)c21.
What is the InChIKey of 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is LSGPFXWSZZATSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7/c1-4-20-8-15-17-11(20)7-21-10(5-6-14)16-12-9(2)18-19(3)13(12)21/h8H,4-7H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 307.79 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 106303027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).