2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol

C15H12FN3O3 — CID 3723609

IUPAC2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1
InChIInChI=1S/C15H12FN3O3/c16-12-4-2-1-3-10(12)13-8-14(18-17-13)11-7-9(19(21)22)5-6-15(11)20/h1-7,13,17,20H,8H2
InChIKeyOKWVXVZNZAVFBE-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.88
Rot. Bonds3

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

2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol (PubChem CID 3723609) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol
PubChem CID3723609
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1
InChIInChI=1S/C15H12FN3O3/c16-12-4-2-1-3-10(12)13-8-14(18-17-13)11-7-9(19(21)22)5-6-15(11)20/h1-7,13,17,20H,8H2
InChIKeyOKWVXVZNZAVFBE-UHFFFAOYSA-N
XLogP2.88
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol?
The IUPAC name of 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol (CID 3723609) is 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol?
The canonical SMILES for 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1.
What is the InChIKey of 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol?
The InChIKey is OKWVXVZNZAVFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c16-12-4-2-1-3-10(12)13-8-14(18-17-13)11-7-9(19(21)22)5-6-15(11)20/h1-7,13,17,20H,8H2.
What are the key properties of 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol?
2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol has a molecular weight of 301.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol is sourced from PubChem (CID 3723609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).