5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole

C14H23ClN4 — CID 79300142

IUPAC5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2C(C)C(C)C
InChIInChI=1S/C14H23ClN4/c1-6-11-13-14(18(5)17-11)19(10(4)9(2)3)12(16-13)7-8-15/h9-10H,6-8H2,1-5H3
InChIKeyWJJMFDNFGIDVIB-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.33
Rot. Bonds5

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

5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 79300142) has the molecular formula C14H23ClN4 and a molecular weight of 282.82 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID79300142
Molecular FormulaC14H23ClN4
Molecular Weight282.82 g/mol
Exact Mass282.16
IUPAC Name5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2C(C)C(C)C
InChIInChI=1S/C14H23ClN4/c1-6-11-13-14(18(5)17-11)19(10(4)9(2)3)12(16-13)7-8-15/h9-10H,6-8H2,1-5H3
InChIKeyWJJMFDNFGIDVIB-UHFFFAOYSA-N
XLogP3.33
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole (CID 79300142) is 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCCl)n2C(C)C(C)C.
What is the InChIKey of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is WJJMFDNFGIDVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4/c1-6-11-13-14(18(5)17-11)19(10(4)9(2)3)12(16-13)7-8-15/h9-10H,6-8H2,1-5H3.
What are the key properties of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 282.82 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).