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

C12H19ClN4 — CID 79288113

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
SMILESCCC(C)Cn1c(CCl)nc2c(C)nn(C)c21
InChIInChI=1S/C12H19ClN4/c1-5-8(2)7-17-10(6-13)14-11-9(3)15-16(4)12(11)17/h8H,5-7H2,1-4H3
InChIKeyZZESAJCKSMACOI-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.86
Rot. Bonds4

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

5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole (PubChem CID 79288113) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
PubChem CID79288113
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
SMILESCCC(C)Cn1c(CCl)nc2c(C)nn(C)c21
InChIInChI=1S/C12H19ClN4/c1-5-8(2)7-17-10(6-13)14-11-9(3)15-16(4)12(11)17/h8H,5-7H2,1-4H3
InChIKeyZZESAJCKSMACOI-UHFFFAOYSA-N
XLogP2.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.86
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-(2-methylbutyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole (CID 79288113) is 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole is CCC(C)Cn1c(CCl)nc2c(C)nn(C)c21.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole?
The InChIKey is ZZESAJCKSMACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-5-8(2)7-17-10(6-13)14-11-9(3)15-16(4)12(11)17/h8H,5-7H2,1-4H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole has a molecular weight of 254.76 g/mol, XLogP of 2.86, 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-(2-methylbutyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79288113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).