3-(chloromethyl)-5-methyl-1-phenylpyrazole

C11H11ClN2 — CID 82126485

IUPAC3-(chloromethyl)-5-methyl-1-phenylpyrazole
SMILESCc1cc(CCl)nn1-c1ccccc1
InChIInChI=1S/C11H11ClN2/c1-9-7-10(8-12)13-14(9)11-5-3-2-4-6-11/h2-7H,8H2,1H3
InChIKeyLTOCWGQWDIVOIT-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.92
Rot. Bonds2

About 3-(chloromethyl)-5-methyl-1-phenylpyrazole

3-(chloromethyl)-5-methyl-1-phenylpyrazole (PubChem CID 82126485) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-1-phenylpyrazole
PubChem CID82126485
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-(chloromethyl)-5-methyl-1-phenylpyrazole
SMILESCc1cc(CCl)nn1-c1ccccc1
InChIInChI=1S/C11H11ClN2/c1-9-7-10(8-12)13-14(9)11-5-3-2-4-6-11/h2-7H,8H2,1H3
InChIKeyLTOCWGQWDIVOIT-UHFFFAOYSA-N
XLogP2.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.92
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 3-(chloromethyl)-5-methyl-1-phenylpyrazole?
The IUPAC name of 3-(chloromethyl)-5-methyl-1-phenylpyrazole (CID 82126485) is 3-(chloromethyl)-5-methyl-1-phenylpyrazole.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-1-phenylpyrazole?
The canonical SMILES for 3-(chloromethyl)-5-methyl-1-phenylpyrazole is Cc1cc(CCl)nn1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-methyl-1-phenylpyrazole?
The InChIKey is LTOCWGQWDIVOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-9-7-10(8-12)13-14(9)11-5-3-2-4-6-11/h2-7H,8H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methyl-1-phenylpyrazole?
3-(chloromethyl)-5-methyl-1-phenylpyrazole has a molecular weight of 206.68 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methyl-1-phenylpyrazole is sourced from PubChem (CID 82126485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).