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

C14H17ClN6 — CID 106896974

IUPAC5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2Cc1cccnn1
InChIInChI=1S/C14H17ClN6/c1-3-11-13-14(20(2)19-11)21(12(17-13)6-7-15)9-10-5-4-8-16-18-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyCGTLEOHKEDBTGI-UHFFFAOYSA-N
MW304.78 g/mol
LogP1.95
Rot. Bonds5

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

5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 106896974) has the molecular formula C14H17ClN6 and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID106896974
Molecular FormulaC14H17ClN6
Molecular Weight304.78 g/mol
Exact Mass304.12
IUPAC Name5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2Cc1cccnn1
InChIInChI=1S/C14H17ClN6/c1-3-11-13-14(20(2)19-11)21(12(17-13)6-7-15)9-10-5-4-8-16-18-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyCGTLEOHKEDBTGI-UHFFFAOYSA-N
XLogP1.95
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79300011
5-(2-chloroethyl)-3-ethyl-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79282236
3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole
CID 106407034
2-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,3-oxazole
CID 106375765
5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
CID 82873179
methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
CID 79300353
5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 106896998
5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
CID 79282481
5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106303027
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole
CID 79300142
5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273002
5-bromo-2-(2-chloroethyl)-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106897013

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole (CID 106896974) is 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCCl)n2Cc1cccnn1.
What is the InChIKey of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is CGTLEOHKEDBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6/c1-3-11-13-14(20(2)19-11)21(12(17-13)6-7-15)9-10-5-4-8-16-18-10/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 304.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106896974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).