2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol

C17H17FN2O3 — CID 3290278

IUPAC2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
SMILESCOc1ccc(C2CC(c3cc(F)ccc3O)=NN2)c(OC)c1
InChIInChI=1S/C17H17FN2O3/c1-22-11-4-5-12(17(8-11)23-2)14-9-15(20-19-14)13-7-10(18)3-6-16(13)21/h3-8,14,19,21H,9H2,1-2H3
InChIKeyNVBKTVHUTTVOLN-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.99
Rot. Bonds4

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

2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol (PubChem CID 3290278) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
PubChem CID3290278
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
SMILESCOc1ccc(C2CC(c3cc(F)ccc3O)=NN2)c(OC)c1
InChIInChI=1S/C17H17FN2O3/c1-22-11-4-5-12(17(8-11)23-2)14-9-15(20-19-14)13-7-10(18)3-6-16(13)21/h3-8,14,19,21H,9H2,1-2H3
InChIKeyNVBKTVHUTTVOLN-UHFFFAOYSA-N
XLogP2.99
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
The IUPAC name of 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol (CID 3290278) is 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol.
What is the SMILES notation for 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
The canonical SMILES for 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol is COc1ccc(C2CC(c3cc(F)ccc3O)=NN2)c(OC)c1.
What is the InChIKey of 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
The InChIKey is NVBKTVHUTTVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-22-11-4-5-12(17(8-11)23-2)14-9-15(20-19-14)13-7-10(18)3-6-16(13)21/h3-8,14,19,21H,9H2,1-2H3.
What are the key properties of 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol?
2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol has a molecular weight of 316.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol is sourced from PubChem (CID 3290278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).