5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole

C13H15ClN6 — CID 106896998

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(Cc3cccnn3)c21
InChIInChI=1S/C13H15ClN6/c1-3-20-13-12(9(2)18-20)16-11(7-14)19(13)8-10-5-4-6-15-17-10/h4-6H,3,7-8H2,1-2H3
InChIKeyNBGSMTLRSSVRIQ-UHFFFAOYSA-N
MW290.76 g/mol
LogP2.14
Rot. Bonds4

About 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 106896998) has the molecular formula C13H15ClN6 and a molecular weight of 290.76 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID106896998
Molecular FormulaC13H15ClN6
Molecular Weight290.76 g/mol
Exact Mass290.10
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(Cc3cccnn3)c21
InChIInChI=1S/C13H15ClN6/c1-3-20-13-12(9(2)18-20)16-11(7-14)19(13)8-10-5-4-6-15-17-10/h4-6H,3,7-8H2,1-2H3
InChIKeyNBGSMTLRSSVRIQ-UHFFFAOYSA-N
XLogP2.14
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.76
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole (CID 106896998) is 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(Cc3cccnn3)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is NBGSMTLRSSVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6/c1-3-20-13-12(9(2)18-20)16-11(7-14)19(13)8-10-5-4-6-15-17-10/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 290.76 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106896998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).