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

C14H19ClN6 — CID 80685741

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCc3cnn(C)c3)c21
InChIInChI=1S/C14H19ClN6/c1-4-21-14-13(10(2)18-21)17-12(7-15)20(14)6-5-11-8-16-19(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyWLEJQXUHUGSHNH-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.28
Rot. Bonds5

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

5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 80685741) has the molecular formula C14H19ClN6 and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
PubChem CID80685741
Molecular FormulaC14H19ClN6
Molecular Weight306.80 g/mol
Exact Mass306.14
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCc3cnn(C)c3)c21
InChIInChI=1S/C14H19ClN6/c1-4-21-14-13(10(2)18-21)17-12(7-15)20(14)6-5-11-8-16-19(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyWLEJQXUHUGSHNH-UHFFFAOYSA-N
XLogP2.28
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.28
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

5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-3-yl)ethyl]imidazo[4,5-d]pyrazole
CID 106105842
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79287958
5-(chloromethyl)-1-ethyl-3-methyl-6-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 79285997
4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine
CID 79307730
5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole
CID 79284035
5-(chloromethyl)-6-[2-(4-chlorophenyl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276825
5-(chloromethyl)-1-ethyl-3-methyl-6-[(2-methylcyclopentyl)methyl]imidazo[4,5-d]pyrazole
CID 107419723
6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284600
5-(chloromethyl)-1-ethyl-3-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 106896998
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
CID 115521013
2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79308329
2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
CID 80685753

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole (CID 80685741) is 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(CCc3cnn(C)c3)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is WLEJQXUHUGSHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6/c1-4-21-14-13(10(2)18-21)17-12(7-15)20(14)6-5-11-8-16-19(3)9-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 306.80 g/mol, XLogP of 2.28, 5 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-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 80685741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).