2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate

C12H18ClN5O2 — CID 83203895

IUPAC2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
SMILESCCCc1nn(C)c2c1nc(CCl)n2CCOC(N)=O
InChIInChI=1S/C12H18ClN5O2/c1-3-4-8-10-11(17(2)16-8)18(9(7-13)15-10)5-6-20-12(14)19/h3-7H2,1-2H3,(H2,14,19)
InChIKeyDZZLHRUPVJXOLK-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.56
Rot. Bonds6

About 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate

2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate (PubChem CID 83203895) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
PubChem CID83203895
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
SMILESCCCc1nn(C)c2c1nc(CCl)n2CCOC(N)=O
InChIInChI=1S/C12H18ClN5O2/c1-3-4-8-10-11(17(2)16-8)18(9(7-13)15-10)5-6-20-12(14)19/h3-7H2,1-2H3,(H2,14,19)
InChIKeyDZZLHRUPVJXOLK-UHFFFAOYSA-N
XLogP1.56
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate?
The IUPAC name of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate (CID 83203895) is 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate.
What is the SMILES notation for 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate?
The canonical SMILES for 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate is CCCc1nn(C)c2c1nc(CCl)n2CCOC(N)=O.
What is the InChIKey of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate?
The InChIKey is DZZLHRUPVJXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-3-4-8-10-11(17(2)16-8)18(9(7-13)15-10)5-6-20-12(14)19/h3-7H2,1-2H3,(H2,14,19).
What are the key properties of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate?
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate has a molecular weight of 299.76 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate is sourced from PubChem (CID 83203895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).