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

C12H15ClN6 — CID 79287958

IUPAC5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2Cc1cnn(C)c1
InChIInChI=1S/C12H15ClN6/c1-8-11-12(18(3)16-8)19(10(4-13)15-11)7-9-5-14-17(2)6-9/h5-6H,4,7H2,1-3H3
InChIKeyYMGCURCZQXIXMQ-UHFFFAOYSA-N
MW278.75 g/mol
LogP1.60
Rot. Bonds3

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

5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 79287958) has the molecular formula C12H15ClN6 and a molecular weight of 278.75 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
PubChem CID79287958
Molecular FormulaC12H15ClN6
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2Cc1cnn(C)c1
InChIInChI=1S/C12H15ClN6/c1-8-11-12(18(3)16-8)19(10(4-13)15-11)7-9-5-14-17(2)6-9/h5-6H,4,7H2,1-3H3
InChIKeyYMGCURCZQXIXMQ-UHFFFAOYSA-N
XLogP1.60
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 51.60
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-(2-chloroethyl)-3-ethyl-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79282236
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
CID 80685741
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143
5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79288195
5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297314
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 103593623
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
5-(chloromethyl)-6-(2-cyclopropylpropyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 113475688
5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296895
5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
CID 82873179
2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
CID 79288614
5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
CID 79282481

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole (CID 79287958) is 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2Cc1cnn(C)c1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is YMGCURCZQXIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6/c1-8-11-12(18(3)16-8)19(10(4-13)15-11)7-9-5-14-17(2)6-9/h5-6H,4,7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 278.75 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).