1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C17H16N2O2 — CID 901843

IUPAC1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-12(20)19-17(14-5-3-2-4-6-14)11-16(18-19)13-7-9-15(21)10-8-13/h2-10,17,21H,11H2,1H3/t17-/m0/s1
InChIKeyGRBOJIIJKVNESA-KRWDZBQOSA-N
MW280.33 g/mol
LogP3.09
Rot. Bonds2

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

1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 901843) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID901843
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-12(20)19-17(14-5-3-2-4-6-14)11-16(18-19)13-7-9-15(21)10-8-13/h2-10,17,21H,11H2,1H3/t17-/m0/s1
InChIKeyGRBOJIIJKVNESA-KRWDZBQOSA-N
XLogP3.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[(3R)-5-(4-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135831365
1-[5-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 170788089
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
1-[5-(4-ethoxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5235035
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8721763
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 901843) is 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is GRBOJIIJKVNESA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12(20)19-17(14-5-3-2-4-6-14)11-16(18-19)13-7-9-15(21)10-8-13/h2-10,17,21H,11H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 280.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 901843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).