5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole

C12H11Cl2FN2 — CID 63858394

IUPAC5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
SMILESCc1cc(F)ccc1-n1nc(C)c(CCl)c1Cl
InChIInChI=1S/C12H11Cl2FN2/c1-7-5-9(15)3-4-11(7)17-12(14)10(6-13)8(2)16-17/h3-5H,6H2,1-2H3
InChIKeyGHLHWTXRWGNTSL-UHFFFAOYSA-N
MW273.14 g/mol
LogP4.02
Rot. Bonds2

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

5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole (PubChem CID 63858394) has the molecular formula C12H11Cl2FN2 and a molecular weight of 273.14 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
PubChem CID63858394
Molecular FormulaC12H11Cl2FN2
Molecular Weight273.14 g/mol
Exact Mass272.03
IUPAC Name5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
SMILESCc1cc(F)ccc1-n1nc(C)c(CCl)c1Cl
InChIInChI=1S/C12H11Cl2FN2/c1-7-5-9(15)3-4-11(7)17-12(14)10(6-13)8(2)16-17/h3-5H,6H2,1-2H3
InChIKeyGHLHWTXRWGNTSL-UHFFFAOYSA-N
XLogP4.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 54.02
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-(4-fluoro-2-methylphenyl)-3-methylpyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole (CID 63858394) is 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole is Cc1cc(F)ccc1-n1nc(C)c(CCl)c1Cl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole?
The InChIKey is GHLHWTXRWGNTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2/c1-7-5-9(15)3-4-11(7)17-12(14)10(6-13)8(2)16-17/h3-5H,6H2,1-2H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole?
5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole has a molecular weight of 273.14 g/mol, XLogP of 4.02, 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)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole is sourced from PubChem (CID 63858394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).