5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole

C13H21ClN4O — CID 79300218

IUPAC5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2CC(C)COC
InChIInChI=1S/C13H21ClN4O/c1-5-10-12-13(17(3)16-10)18(11(6-14)15-12)7-9(2)8-19-4/h9H,5-8H2,1-4H3
InChIKeySVLKAIYDYWMMMA-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.35
Rot. Bonds6

About 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole

5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole (PubChem CID 79300218) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole
PubChem CID79300218
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2CC(C)COC
InChIInChI=1S/C13H21ClN4O/c1-5-10-12-13(17(3)16-10)18(11(6-14)15-12)7-9(2)8-19-4/h9H,5-8H2,1-4H3
InChIKeySVLKAIYDYWMMMA-UHFFFAOYSA-N
XLogP2.35
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.35
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-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79284851
1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropan-2-amine
CID 79300638
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573
5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79281035
4-[2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]morpholine
CID 79281623
5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
CID 79281534
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
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357080

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole (CID 79300218) is 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2CC(C)COC.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is SVLKAIYDYWMMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-5-10-12-13(17(3)16-10)18(11(6-14)15-12)7-9(2)8-19-4/h9H,5-8H2,1-4H3.
What are the key properties of 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 284.79 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).