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

C16H25ClN4 — CID 79281534

IUPAC5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2CC1CCC(C)CC1
InChIInChI=1S/C16H25ClN4/c1-4-13-15-16(20(3)19-13)21(14(9-17)18-15)10-12-7-5-11(2)6-8-12/h11-12H,4-10H2,1-3H3
InChIKeyOXLHVMNBJUDPQC-UHFFFAOYSA-N
MW308.86 g/mol
LogP3.90
Rot. Bonds4

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

5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 79281534) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
PubChem CID79281534
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2CC1CCC(C)CC1
InChIInChI=1S/C16H25ClN4/c1-4-13-15-16(20(3)19-13)21(14(9-17)18-15)10-12-7-5-11(2)6-8-12/h11-12H,4-10H2,1-3H3
InChIKeyOXLHVMNBJUDPQC-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole (CID 79281534) is 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2CC1CCC(C)CC1.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is OXLHVMNBJUDPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-4-13-15-16(20(3)19-13)21(14(9-17)18-15)10-12-7-5-11(2)6-8-12/h11-12H,4-10H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79281534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).