3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole

C9H11ClN4 — CID 130497189

IUPAC3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole
SMILESCc1cc(-n2cnc(CCl)c2)nn1C
InChIInChI=1S/C9H11ClN4/c1-7-3-9(12-13(7)2)14-5-8(4-10)11-6-14/h3,5-6H,4H2,1-2H3
InChIKeyUWOYSCJHVMJEGR-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.65
Rot. Bonds2

About 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole

3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole (PubChem CID 130497189) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole.

Molecular Properties

Compound Name3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole
PubChem CID130497189
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole
SMILESCc1cc(-n2cnc(CCl)c2)nn1C
InChIInChI=1S/C9H11ClN4/c1-7-3-9(12-13(7)2)14-5-8(4-10)11-6-14/h3,5-6H,4H2,1-2H3
InChIKeyUWOYSCJHVMJEGR-UHFFFAOYSA-N
XLogP1.65
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.65
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 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole?
The IUPAC name of 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole (CID 130497189) is 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole.
What is the SMILES notation for 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole?
The canonical SMILES for 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole is Cc1cc(-n2cnc(CCl)c2)nn1C.
What is the InChIKey of 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole?
The InChIKey is UWOYSCJHVMJEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c1-7-3-9(12-13(7)2)14-5-8(4-10)11-6-14/h3,5-6H,4H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole?
3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole has a molecular weight of 210.67 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)imidazol-1-yl]-1,5-dimethylpyrazole is sourced from PubChem (CID 130497189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).