3,5-dibromo-1-(3-phenoxypropyl)pyrazole

C12H12Br2N2O — CID 114692667

IUPAC3,5-dibromo-1-(3-phenoxypropyl)pyrazole
SMILESBrc1cc(Br)n(CCCOc2ccccc2)n1
InChIInChI=1S/C12H12Br2N2O/c13-11-9-12(14)16(15-11)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyXVNHIXKATGFUNP-UHFFFAOYSA-N
MW360.05 g/mol
LogP3.88
Rot. Bonds5

About 3,5-dibromo-1-(3-phenoxypropyl)pyrazole

3,5-dibromo-1-(3-phenoxypropyl)pyrazole (PubChem CID 114692667) has the molecular formula C12H12Br2N2O and a molecular weight of 360.05 g/mol. Its IUPAC name is 3,5-dibromo-1-(3-phenoxypropyl)pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-(3-phenoxypropyl)pyrazole
PubChem CID114692667
Molecular FormulaC12H12Br2N2O
Molecular Weight360.05 g/mol
Exact Mass357.93
IUPAC Name3,5-dibromo-1-(3-phenoxypropyl)pyrazole
SMILESBrc1cc(Br)n(CCCOc2ccccc2)n1
InChIInChI=1S/C12H12Br2N2O/c13-11-9-12(14)16(15-11)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyXVNHIXKATGFUNP-UHFFFAOYSA-N
XLogP3.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-1-(3-methoxypropyl)pyrazole
CID 114692681
5-methyl-2-(3-phenoxypropyl)pyrazol-3-amine
CID 63266275
3-chloro-2-(3-phenoxypropyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66023280
4-(chloromethyl)-1-(3-phenoxypropyl)imidazole
CID 106720865
5-ethoxy-2-(3-phenoxypropyl)-1,2,4-triazol-3-amine
CID 79873461
5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole
CID 55108949
3,5-dibromo-1-[(E)-3-phenylprop-2-enyl]pyrazole
CID 114692400
3,5-dibromo-1-[(2-bromophenyl)methyl]pyrazole
CID 114692670
1-(3-phenoxypropyl)pyrazole
CID 55028379
2-(3-phenoxypropyl)isoindole
CID 23727767
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
CID 62380786

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(3-phenoxypropyl)pyrazole?
The IUPAC name of 3,5-dibromo-1-(3-phenoxypropyl)pyrazole (CID 114692667) is 3,5-dibromo-1-(3-phenoxypropyl)pyrazole.
What is the SMILES notation for 3,5-dibromo-1-(3-phenoxypropyl)pyrazole?
The canonical SMILES for 3,5-dibromo-1-(3-phenoxypropyl)pyrazole is Brc1cc(Br)n(CCCOc2ccccc2)n1.
What is the InChIKey of 3,5-dibromo-1-(3-phenoxypropyl)pyrazole?
The InChIKey is XVNHIXKATGFUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O/c13-11-9-12(14)16(15-11)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2.
What are the key properties of 3,5-dibromo-1-(3-phenoxypropyl)pyrazole?
3,5-dibromo-1-(3-phenoxypropyl)pyrazole has a molecular weight of 360.05 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(3-phenoxypropyl)pyrazole is sourced from PubChem (CID 114692667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).