5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole

C11H10Cl2N2 — CID 4962775

IUPAC5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CCl
InChIInChI=1S/C11H10Cl2N2/c1-8-10(7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyLJRKBPGJMPHUPW-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.57
Rot. Bonds2

About 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole

5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole (PubChem CID 4962775) has the molecular formula C11H10Cl2N2 and a molecular weight of 241.12 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole
PubChem CID4962775
Molecular FormulaC11H10Cl2N2
Molecular Weight241.12 g/mol
Exact Mass240.02
IUPAC Name5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CCl
InChIInChI=1S/C11H10Cl2N2/c1-8-10(7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyLJRKBPGJMPHUPW-UHFFFAOYSA-N
XLogP3.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 53.57
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-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole (CID 4962775) is 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(Cl)c1CCl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole?
The InChIKey is LJRKBPGJMPHUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2/c1-8-10(7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole?
5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole has a molecular weight of 241.12 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 4962775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).