2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol

C14H13BrN2O2 — CID 135734234

IUPAC2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(C2=NNC(c3ccc(Br)o3)C2)c1
InChIInChI=1S/C14H13BrN2O2/c1-8-2-3-12(18)9(6-8)10-7-11(17-16-10)13-4-5-14(15)19-13/h2-6,11,17-18H,7H2,1H3
InChIKeyIELLEXKXNKGVJK-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.49
Rot. Bonds2

About 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol

2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol (PubChem CID 135734234) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
PubChem CID135734234
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(C2=NNC(c3ccc(Br)o3)C2)c1
InChIInChI=1S/C14H13BrN2O2/c1-8-2-3-12(18)9(6-8)10-7-11(17-16-10)13-4-5-14(15)19-13/h2-6,11,17-18H,7H2,1H3
InChIKeyIELLEXKXNKGVJK-UHFFFAOYSA-N
XLogP3.49
TPSA57.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
The IUPAC name of 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol (CID 135734234) is 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol.
What is the SMILES notation for 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
The canonical SMILES for 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol is Cc1ccc(O)c(C2=NNC(c3ccc(Br)o3)C2)c1.
What is the InChIKey of 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
The InChIKey is IELLEXKXNKGVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-2-3-12(18)9(6-8)10-7-11(17-16-10)13-4-5-14(15)19-13/h2-6,11,17-18H,7H2,1H3.
What are the key properties of 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol?
2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol has a molecular weight of 321.17 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromofuran-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol is sourced from PubChem (CID 135734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).