4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole

C12H13ClN2 — CID 43140084

IUPAC4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1CCl
InChIInChI=1S/C12H13ClN2/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyLANMTJGWUZJSDJ-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.23
Rot. Bonds2

About 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole

4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole (PubChem CID 43140084) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole
PubChem CID43140084
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1CCl
InChIInChI=1S/C12H13ClN2/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyLANMTJGWUZJSDJ-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.23
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 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole (CID 43140084) is 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole?
The InChIKey is LANMTJGWUZJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole?
4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1-phenylpyrazole is sourced from PubChem (CID 43140084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).