5-(chloromethyl)-1,3-dimethylpyrazole

C6H9ClN2 — CID 4961270

IUPAC5-(chloromethyl)-1,3-dimethylpyrazole
SMILESCc1cc(CCl)n(C)n1
InChIInChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3
InChIKeySGEZKPNUNBVVLB-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.47
Rot. Bonds1

About 5-(chloromethyl)-1,3-dimethylpyrazole

5-(chloromethyl)-1,3-dimethylpyrazole (PubChem CID 4961270) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethylpyrazole
PubChem CID4961270
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name5-(chloromethyl)-1,3-dimethylpyrazole
SMILESCc1cc(CCl)n(C)n1
InChIInChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3
InChIKeySGEZKPNUNBVVLB-UHFFFAOYSA-N
XLogP1.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethylpyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethylpyrazole (CID 4961270) is 5-(chloromethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethylpyrazole is Cc1cc(CCl)n(C)n1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethylpyrazole?
The InChIKey is SGEZKPNUNBVVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethylpyrazole?
5-(chloromethyl)-1,3-dimethylpyrazole has a molecular weight of 144.60 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 4961270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).