4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole

C11H10ClIN2 — CID 71253218

IUPAC4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole
SMILESCc1cccc(-n2cc(Cl)c(C)n2)c1I
InChIInChI=1S/C11H10ClIN2/c1-7-4-3-5-10(11(7)13)15-6-9(12)8(2)14-15/h3-6H,1-2H3
InChIKeyLBUMGHBYNKXORJ-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.75
Rot. Bonds1

About 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole

4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole (PubChem CID 71253218) has the molecular formula C11H10ClIN2 and a molecular weight of 332.57 g/mol. Its IUPAC name is 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole
PubChem CID71253218
Molecular FormulaC11H10ClIN2
Molecular Weight332.57 g/mol
Exact Mass331.96
IUPAC Name4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole
SMILESCc1cccc(-n2cc(Cl)c(C)n2)c1I
InChIInChI=1S/C11H10ClIN2/c1-7-4-3-5-10(11(7)13)15-6-9(12)8(2)14-15/h3-6H,1-2H3
InChIKeyLBUMGHBYNKXORJ-UHFFFAOYSA-N
XLogP3.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole?
The IUPAC name of 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole (CID 71253218) is 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole.
What is the SMILES notation for 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole?
The canonical SMILES for 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole is Cc1cccc(-n2cc(Cl)c(C)n2)c1I.
What is the InChIKey of 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole?
The InChIKey is LBUMGHBYNKXORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClIN2/c1-7-4-3-5-10(11(7)13)15-6-9(12)8(2)14-15/h3-6H,1-2H3.
What are the key properties of 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole?
4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole has a molecular weight of 332.57 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-iodo-3-methylphenyl)-3-methylpyrazole is sourced from PubChem (CID 71253218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).