1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C17H16N2O3 — CID 135445975

IUPAC1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(O)cccc2O)CC1c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-11(20)19-14(12-6-3-2-4-7-12)10-13(18-19)17-15(21)8-5-9-16(17)22/h2-9,14,21-22H,10H2,1H3
InChIKeyYSZBFLCGHRITOL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.80
Rot. Bonds2

About 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135445975) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135445975
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(O)cccc2O)CC1c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-11(20)19-14(12-6-3-2-4-7-12)10-13(18-19)17-15(21)8-5-9-16(17)22/h2-9,14,21-22H,10H2,1H3
InChIKeyYSZBFLCGHRITOL-UHFFFAOYSA-N
XLogP2.80
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.80
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 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 135445975) is 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(O)cccc2O)CC1c1ccccc1.
What is the InChIKey of 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YSZBFLCGHRITOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11(20)19-14(12-6-3-2-4-7-12)10-13(18-19)17-15(21)8-5-9-16(17)22/h2-9,14,21-22H,10H2,1H3.
What are the key properties of 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 296.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dihydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135445975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).