5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole

C15H21ClN4O — CID 80714514

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2C1CC2CCC1O2
InChIInChI=1S/C15H21ClN4O/c1-4-10-13-15(19(3)18-10)20(14(17-13)8(2)16)11-7-9-5-6-12(11)21-9/h8-9,11-12H,4-7H2,1-3H3
InChIKeyNUICBGQNYUDUJD-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.12
Rot. Bonds3

About 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 80714514) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID80714514
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2C1CC2CCC1O2
InChIInChI=1S/C15H21ClN4O/c1-4-10-13-15(19(3)18-10)20(14(17-13)8(2)16)11-7-9-5-6-12(11)21-9/h8-9,11-12H,4-7H2,1-3H3
InChIKeyNUICBGQNYUDUJD-UHFFFAOYSA-N
XLogP3.12
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole (CID 80714514) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2C1CC2CCC1O2.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is NUICBGQNYUDUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-4-10-13-15(19(3)18-10)20(14(17-13)8(2)16)11-7-9-5-6-12(11)21-9/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 308.81 g/mol, XLogP of 3.12, 3 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-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 80714514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).