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

C16H25ClN4 — CID 79275803

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole
SMILESCCCC1CCC(n2c(CCl)nc3c(C)nn(C)c32)CC1
InChIInChI=1S/C16H25ClN4/c1-4-5-12-6-8-13(9-7-12)21-14(10-17)18-15-11(2)19-20(3)16(15)21/h12-13H,4-10H2,1-3H3
InChIKeyYYEVUKNGVGWPGJ-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.35
Rot. Bonds4

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

5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole (PubChem CID 79275803) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole
PubChem CID79275803
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole
SMILESCCCC1CCC(n2c(CCl)nc3c(C)nn(C)c32)CC1
InChIInChI=1S/C16H25ClN4/c1-4-5-12-6-8-13(9-7-12)21-14(10-17)18-15-11(2)19-20(3)16(15)21/h12-13H,4-10H2,1-3H3
InChIKeyYYEVUKNGVGWPGJ-UHFFFAOYSA-N
XLogP4.35
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole (CID 79275803) is 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole is CCCC1CCC(n2c(CCl)nc3c(C)nn(C)c32)CC1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole?
The InChIKey is YYEVUKNGVGWPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-4-5-12-6-8-13(9-7-12)21-14(10-17)18-15-11(2)19-20(3)16(15)21/h12-13H,4-10H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79275803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).