5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole

C13H21ClN4 — CID 79297674

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCC(C)C(C)n1c(CCl)nc2c(C)nn(C)c21
InChIInChI=1S/C13H21ClN4/c1-6-8(2)10(4)18-11(7-14)15-12-9(3)16-17(5)13(12)18/h8,10H,6-7H2,1-5H3
InChIKeyMLPZPFADPBABIN-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.42
Rot. Bonds4

About 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 79297674) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID79297674
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCC(C)C(C)n1c(CCl)nc2c(C)nn(C)c21
InChIInChI=1S/C13H21ClN4/c1-6-8(2)10(4)18-11(7-14)15-12-9(3)16-17(5)13(12)18/h8,10H,6-7H2,1-5H3
InChIKeyMLPZPFADPBABIN-UHFFFAOYSA-N
XLogP3.42
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.42
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-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole (CID 79297674) is 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole is CCC(C)C(C)n1c(CCl)nc2c(C)nn(C)c21.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is MLPZPFADPBABIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-6-8(2)10(4)18-11(7-14)15-12-9(3)16-17(5)13(12)18/h8,10H,6-7H2,1-5H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 268.79 g/mol, XLogP of 3.42, 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-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).