5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole

C12H12Cl2N2O — CID 63033333

IUPAC5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole
SMILESCOc1ccccc1-n1nc(C)c(CCl)c1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-8-9(7-13)12(14)16(15-8)10-5-3-4-6-11(10)17-2/h3-6H,7H2,1-2H3
InChIKeyHWSFRSAESIYWPJ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.58
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole

5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole (PubChem CID 63033333) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole
PubChem CID63033333
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole
SMILESCOc1ccccc1-n1nc(C)c(CCl)c1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-8-9(7-13)12(14)16(15-8)10-5-3-4-6-11(10)17-2/h3-6H,7H2,1-2H3
InChIKeyHWSFRSAESIYWPJ-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(2-methoxyphenyl)-3-methylpyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole (CID 63033333) is 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole is COc1ccccc1-n1nc(C)c(CCl)c1Cl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole?
The InChIKey is HWSFRSAESIYWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-8-9(7-13)12(14)16(15-8)10-5-3-4-6-11(10)17-2/h3-6H,7H2,1-2H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole?
5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole has a molecular weight of 271.15 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-1-(2-methoxyphenyl)-3-methylpyrazole is sourced from PubChem (CID 63033333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).