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

C14H23ClN4O — CID 104763475

IUPAC5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC(C)(C)OC
InChIInChI=1S/C14H23ClN4O/c1-6-7-10-12-13(18(4)17-10)19(11(8-15)16-12)9-14(2,3)20-5/h6-9H2,1-5H3
InChIKeyDEFFGCOJJCZUKI-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.89
Rot. Bonds6

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

5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 104763475) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID104763475
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC(C)(C)OC
InChIInChI=1S/C14H23ClN4O/c1-6-7-10-12-13(18(4)17-10)19(11(8-15)16-12)9-14(2,3)20-5/h6-9H2,1-5H3
InChIKeyDEFFGCOJJCZUKI-UHFFFAOYSA-N
XLogP2.89
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.89
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-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 114943330
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
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]-N-ethyl-N-methylethanamine
CID 79305099
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
CID 106432037
5-(chloromethyl)-6-(cyclopentylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305166
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282586
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-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79284851
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-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 104763475) is 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2CC(C)(C)OC.
What is the InChIKey of 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is DEFFGCOJJCZUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-6-7-10-12-13(18(4)17-10)19(11(8-15)16-12)9-14(2,3)20-5/h6-9H2,1-5H3.
What are the key properties of 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 298.82 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 104763475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).