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

C14H23ClN4 — CID 79305845

IUPAC5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole
SMILESCCCCCn1c(CCCl)nc2c(C)nn(CC)c21
InChIInChI=1S/C14H23ClN4/c1-4-6-7-10-18-12(8-9-15)16-13-11(3)17-19(5-2)14(13)18/h4-10H2,1-3H3
InChIKeyPINBYAFFIJSSBH-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.53
Rot. Bonds7

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

5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole (PubChem CID 79305845) has the molecular formula C14H23ClN4 and a molecular weight of 282.82 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole
PubChem CID79305845
Molecular FormulaC14H23ClN4
Molecular Weight282.82 g/mol
Exact Mass282.16
IUPAC Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole
SMILESCCCCCn1c(CCCl)nc2c(C)nn(CC)c21
InChIInChI=1S/C14H23ClN4/c1-4-6-7-10-18-12(8-9-15)16-13-11(3)17-19(5-2)14(13)18/h4-10H2,1-3H3
InChIKeyPINBYAFFIJSSBH-UHFFFAOYSA-N
XLogP3.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole (CID 79305845) is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole is CCCCCn1c(CCCl)nc2c(C)nn(CC)c21.
What is the InChIKey of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole?
The InChIKey is PINBYAFFIJSSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4/c1-4-6-7-10-18-12(8-9-15)16-13-11(3)17-19(5-2)14(13)18/h4-10H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole has a molecular weight of 282.82 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79305845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).