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

C16H25ClN4 — CID 79285130

IUPAC5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(C3(C)CCCCC3)c21
InChIInChI=1S/C16H25ClN4/c1-5-20-15-13(12(3)19-20)18-14(11(2)17)21(15)16(4)9-7-6-8-10-16/h11H,5-10H2,1-4H3
InChIKeyHKPHPPRYCCUOAF-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.54
Rot. Bonds3

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

5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole (PubChem CID 79285130) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole
PubChem CID79285130
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(C3(C)CCCCC3)c21
InChIInChI=1S/C16H25ClN4/c1-5-20-15-13(12(3)19-20)18-14(11(2)17)21(15)16(4)9-7-6-8-10-16/h11H,5-10H2,1-4H3
InChIKeyHKPHPPRYCCUOAF-UHFFFAOYSA-N
XLogP4.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 54.54
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-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole (CID 79285130) is 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(C3(C)CCCCC3)c21.
What is the InChIKey of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole?
The InChIKey is HKPHPPRYCCUOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-5-20-15-13(12(3)19-20)18-14(11(2)17)21(15)16(4)9-7-6-8-10-16/h11H,5-10H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79285130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).