5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

C15H25ClN4O — CID 114943330

IUPAC5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC(C)(C)OCC
InChIInChI=1S/C15H25ClN4O/c1-6-8-11-13-14(19(5)18-11)20(12(9-16)17-13)10-15(3,4)21-7-2/h6-10H2,1-5H3
InChIKeyQBFDCHCDFOBAKK-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.28
Rot. Bonds7

About 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 114943330) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID114943330
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC(C)(C)OCC
InChIInChI=1S/C15H25ClN4O/c1-6-8-11-13-14(19(5)18-11)20(12(9-16)17-13)10-15(3,4)21-7-2/h6-10H2,1-5H3
InChIKeyQBFDCHCDFOBAKK-UHFFFAOYSA-N
XLogP3.28
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
5-(chloromethyl)-6-(3-ethoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305644
5-(chloromethyl)-6-(cyclopentylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305166
5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282586
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethyl-N-methylethanamine
CID 79305099
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
CID 106432037
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79283577
5-(chloromethyl)-1-methyl-6-(4-methylpentan-2-yl)-3-propylimidazo[4,5-d]pyrazole
CID 79305233
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 114943330) is 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2CC(C)(C)OCC.
What is the InChIKey of 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is QBFDCHCDFOBAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-6-8-11-13-14(19(5)18-11)20(12(9-16)17-13)10-15(3,4)21-7-2/h6-10H2,1-5H3.
What are the key properties of 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 312.85 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 114943330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).