1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole

C15H17BrClFN2 — CID 79709594

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2cc(F)cc(Br)c2)c1C
InChIInChI=1S/C15H17BrClFN2/c1-4-14(17)15-9(2)19-20(10(15)3)8-11-5-12(16)7-13(18)6-11/h5-7,14H,4,8H2,1-3H3
InChIKeyUOOXPRCYOXSRNS-UHFFFAOYSA-N
MW359.67 g/mol
LogP5.14
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole

1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole (PubChem CID 79709594) has the molecular formula C15H17BrClFN2 and a molecular weight of 359.67 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
PubChem CID79709594
Molecular FormulaC15H17BrClFN2
Molecular Weight359.67 g/mol
Exact Mass358.02
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
SMILESCCC(Cl)c1c(C)nn(Cc2cc(F)cc(Br)c2)c1C
InChIInChI=1S/C15H17BrClFN2/c1-4-14(17)15-9(2)19-20(10(15)3)8-11-5-12(16)7-13(18)6-11/h5-7,14H,4,8H2,1-3H3
InChIKeyUOOXPRCYOXSRNS-UHFFFAOYSA-N
XLogP5.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.67
LogP ≤ 55.14
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-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole (CID 79709594) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole is CCC(Cl)c1c(C)nn(Cc2cc(F)cc(Br)c2)c1C.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
The InChIKey is UOOXPRCYOXSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClFN2/c1-4-14(17)15-9(2)19-20(10(15)3)8-11-5-12(16)7-13(18)6-11/h5-7,14H,4,8H2,1-3H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole?
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole has a molecular weight of 359.67 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 79709594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).