5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole

C15H25ClN4O — CID 82942163

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
SMILESCCCOCCCn1c(C(C)Cl)nc2c(CC)nn(C)c21
InChIInChI=1S/C15H25ClN4O/c1-5-9-21-10-7-8-20-14(11(3)16)17-13-12(6-2)18-19(4)15(13)20/h11H,5-10H2,1-4H3
InChIKeyFRHWTPZAWDRUFG-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.45
Rot. Bonds8

About 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole (PubChem CID 82942163) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
PubChem CID82942163
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
SMILESCCCOCCCn1c(C(C)Cl)nc2c(CC)nn(C)c21
InChIInChI=1S/C15H25ClN4O/c1-5-9-21-10-7-8-20-14(11(3)16)17-13-12(6-2)18-19(4)15(13)20/h11H,5-10H2,1-4H3
InChIKeyFRHWTPZAWDRUFG-UHFFFAOYSA-N
XLogP3.45
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-6-(2-ethoxyethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79299795
2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
CID 106240657
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazol-5-amine
CID 82943985
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
CID 79300017
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
CID 83115519
5-(1-chloroethyl)-6-(2-ethoxyethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297389
2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82943672
3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
CID 106278716
5-(1-chloroethyl)-3-ethyl-6-(3-ethylpentan-3-yl)-1-methylimidazo[4,5-d]pyrazole
CID 79281064

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole (CID 82942163) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole is CCCOCCCn1c(C(C)Cl)nc2c(CC)nn(C)c21.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole?
The InChIKey is FRHWTPZAWDRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-5-9-21-10-7-8-20-14(11(3)16)17-13-12(6-2)18-19(4)15(13)20/h11H,5-10H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole has a molecular weight of 312.85 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 82942163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).