5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole

C12H11Cl2FN2 — CID 63279022

IUPAC5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
SMILESCc1nn(Cc2cccc(F)c2)c(Cl)c1CCl
InChIInChI=1S/C12H11Cl2FN2/c1-8-11(6-13)12(14)17(16-8)7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3
InChIKeyBTMCDCBIRQPMLV-UHFFFAOYSA-N
MW273.14 g/mol
LogP3.77
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole

5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole (PubChem CID 63279022) has the molecular formula C12H11Cl2FN2 and a molecular weight of 273.14 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
PubChem CID63279022
Molecular FormulaC12H11Cl2FN2
Molecular Weight273.14 g/mol
Exact Mass272.03
IUPAC Name5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
SMILESCc1nn(Cc2cccc(F)c2)c(Cl)c1CCl
InChIInChI=1S/C12H11Cl2FN2/c1-8-11(6-13)12(14)17(16-8)7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3
InChIKeyBTMCDCBIRQPMLV-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.77
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)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole (CID 63279022) is 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole is Cc1nn(Cc2cccc(F)c2)c(Cl)c1CCl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole?
The InChIKey is BTMCDCBIRQPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2/c1-8-11(6-13)12(14)17(16-8)7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole?
5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole has a molecular weight of 273.14 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole is sourced from PubChem (CID 63279022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).