4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol

C13H11BrN2O2 — CID 3645941

IUPAC4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESOc1ccc(Br)cc1C1CC(c2ccoc2)=NN1
InChIInChI=1S/C13H11BrN2O2/c14-9-1-2-13(17)10(5-9)12-6-11(15-16-12)8-3-4-18-7-8/h1-5,7,12,16-17H,6H2
InChIKeyBUHIIUIJIQSQID-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.19
Rot. Bonds2

About 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol

4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol (PubChem CID 3645941) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
PubChem CID3645941
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESOc1ccc(Br)cc1C1CC(c2ccoc2)=NN1
InChIInChI=1S/C13H11BrN2O2/c14-9-1-2-13(17)10(5-9)12-6-11(15-16-12)8-3-4-18-7-8/h1-5,7,12,16-17H,6H2
InChIKeyBUHIIUIJIQSQID-UHFFFAOYSA-N
XLogP3.19
TPSA57.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol 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-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol (CID 3645941) is 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol is Oc1ccc(Br)cc1C1CC(c2ccoc2)=NN1.
What is the InChIKey of 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The InChIKey is BUHIIUIJIQSQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-9-1-2-13(17)10(5-9)12-6-11(15-16-12)8-3-4-18-7-8/h1-5,7,12,16-17H,6H2.
What are the key properties of 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol has a molecular weight of 307.15 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(furan-3-yl)-4,5-dihydro-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 3645941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).