4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole

C12H11BrClFN2 — CID 59281232

IUPAC4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCc1nn(CCCl)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C12H11BrClFN2/c1-8-11(13)12(17(16-8)7-6-14)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3
InChIKeyOARRDKZLUNSDQP-UHFFFAOYSA-N
MW317.59 g/mol
LogP4.00
Rot. Bonds3

About 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole

4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole (PubChem CID 59281232) has the molecular formula C12H11BrClFN2 and a molecular weight of 317.59 g/mol. Its IUPAC name is 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole
PubChem CID59281232
Molecular FormulaC12H11BrClFN2
Molecular Weight317.59 g/mol
Exact Mass315.98
IUPAC Name4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCc1nn(CCCl)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C12H11BrClFN2/c1-8-11(13)12(17(16-8)7-6-14)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3
InChIKeyOARRDKZLUNSDQP-UHFFFAOYSA-N
XLogP4.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 54.00
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 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole?
The IUPAC name of 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole (CID 59281232) is 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole is Cc1nn(CCCl)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole?
The InChIKey is OARRDKZLUNSDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2/c1-8-11(13)12(17(16-8)7-6-14)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole?
4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole has a molecular weight of 317.59 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chloroethyl)-5-(4-fluorophenyl)-3-methylpyrazole is sourced from PubChem (CID 59281232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).