1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole

C11H10Cl2N2 — CID 81152621

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole
SMILESCc1cnn(-c2ccc(CCl)cc2Cl)c1
InChIInChI=1S/C11H10Cl2N2/c1-8-6-14-15(7-8)11-3-2-9(5-12)4-10(11)13/h2-4,6-7H,5H2,1H3
InChIKeyAMNJXNVVNABFSH-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.57
Rot. Bonds2

About 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole

1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole (PubChem CID 81152621) has the molecular formula C11H10Cl2N2 and a molecular weight of 241.12 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole
PubChem CID81152621
Molecular FormulaC11H10Cl2N2
Molecular Weight241.12 g/mol
Exact Mass240.02
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole
SMILESCc1cnn(-c2ccc(CCl)cc2Cl)c1
InChIInChI=1S/C11H10Cl2N2/c1-8-6-14-15(7-8)11-3-2-9(5-12)4-10(11)13/h2-4,6-7H,5H2,1H3
InChIKeyAMNJXNVVNABFSH-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 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole (CID 81152621) is 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole is Cc1cnn(-c2ccc(CCl)cc2Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole?
The InChIKey is AMNJXNVVNABFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2/c1-8-6-14-15(7-8)11-3-2-9(5-12)4-10(11)13/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole?
1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole 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 1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole is sourced from PubChem (CID 81152621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).