5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

C16H25ClN4 — CID 79282586

IUPAC5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC1CCCCC1
InChIInChI=1S/C16H25ClN4/c1-3-7-13-15-16(20(2)19-13)21(14(10-17)18-15)11-12-8-5-4-6-9-12/h12H,3-11H2,1-2H3
InChIKeyRMNLZQGURHHUAO-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.04
Rot. Bonds5

About 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 79282586) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID79282586
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC1CCCCC1
InChIInChI=1S/C16H25ClN4/c1-3-7-13-15-16(20(2)19-13)21(14(10-17)18-15)11-12-8-5-4-6-9-12/h12H,3-11H2,1-2H3
InChIKeyRMNLZQGURHHUAO-UHFFFAOYSA-N
XLogP4.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-6-(cyclopentylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305166
5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
CID 79281534
5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79281035
5-(chloromethyl)-6-(3-ethoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305644
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethyl-N-methylethanamine
CID 79305099
5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 114943330
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
5-(chloromethyl)-6-(dicyclopropylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282856
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
CID 106432037

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 79282586) is 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2CC1CCCCC1.
What is the InChIKey of 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is RMNLZQGURHHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-3-7-13-15-16(20(2)19-13)21(14(10-17)18-15)11-12-8-5-4-6-9-12/h12H,3-11H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79282586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).