1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole

C7H7BrClF3N2 — CID 64757892

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole
SMILESCc1nn(CC(Br)C(F)(F)F)cc1Cl
InChIInChI=1S/C7H7BrClF3N2/c1-4-5(9)2-14(13-4)3-6(8)7(10,11)12/h2,6H,3H2,1H3
InChIKeyAHZXTEZBEBSMAY-UHFFFAOYSA-N
MW291.50 g/mol
LogP3.17
Rot. Bonds2

About 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole

1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole (PubChem CID 64757892) has the molecular formula C7H7BrClF3N2 and a molecular weight of 291.50 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole
PubChem CID64757892
Molecular FormulaC7H7BrClF3N2
Molecular Weight291.50 g/mol
Exact Mass289.94
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole
SMILESCc1nn(CC(Br)C(F)(F)F)cc1Cl
InChIInChI=1S/C7H7BrClF3N2/c1-4-5(9)2-14(13-4)3-6(8)7(10,11)12/h2,6H,3H2,1H3
InChIKeyAHZXTEZBEBSMAY-UHFFFAOYSA-N
XLogP3.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 53.17
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-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole (CID 64757892) is 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole is Cc1nn(CC(Br)C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole?
The InChIKey is AHZXTEZBEBSMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClF3N2/c1-4-5(9)2-14(13-4)3-6(8)7(10,11)12/h2,6H,3H2,1H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole?
1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole has a molecular weight of 291.50 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-4-chloro-3-methylpyrazole is sourced from PubChem (CID 64757892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).