3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole

C11H11ClN2 — CID 123469222

IUPAC3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole
SMILESCc1cc(-c2ccccc2CCl)n[nH]1
InChIInChI=1S/C11H11ClN2/c1-8-6-11(14-13-8)10-5-3-2-4-9(10)7-12/h2-6H,7H2,1H3,(H,13,14)
InChIKeyOMTRHLMRIWBYIY-UHFFFAOYSA-N
MW206.68 g/mol
LogP3.12
Rot. Bonds2

About 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole

3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole (PubChem CID 123469222) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole
PubChem CID123469222
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole
SMILESCc1cc(-c2ccccc2CCl)n[nH]1
InChIInChI=1S/C11H11ClN2/c1-8-6-11(14-13-8)10-5-3-2-4-9(10)7-12/h2-6H,7H2,1H3,(H,13,14)
InChIKeyOMTRHLMRIWBYIY-UHFFFAOYSA-N
XLogP3.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole?
The IUPAC name of 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole (CID 123469222) is 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole?
The canonical SMILES for 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole is Cc1cc(-c2ccccc2CCl)n[nH]1.
What is the InChIKey of 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole?
The InChIKey is OMTRHLMRIWBYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-8-6-11(14-13-8)10-5-3-2-4-9(10)7-12/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole?
3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole has a molecular weight of 206.68 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)phenyl]-5-methyl-1H-pyrazole is sourced from PubChem (CID 123469222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).