4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole

C7H4BrF7N2 — CID 12770299

IUPAC4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17)
InChIKeyWDDUCRITVXHQAD-UHFFFAOYSA-N
MW329.01 g/mol
LogP3.77
Rot. Bonds2

About 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole

4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole (PubChem CID 12770299) has the molecular formula C7H4BrF7N2 and a molecular weight of 329.01 g/mol. Its IUPAC name is 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
PubChem CID12770299
Molecular FormulaC7H4BrF7N2
Molecular Weight329.01 g/mol
Exact Mass327.94
IUPAC Name4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17)
InChIKeyWDDUCRITVXHQAD-UHFFFAOYSA-N
XLogP3.77
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
The IUPAC name of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole (CID 12770299) is 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole is Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
The InChIKey is WDDUCRITVXHQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17).
What are the key properties of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole?
4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole has a molecular weight of 329.01 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 12770299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).