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

C18H18N2O3 — CID 135412828

IUPAC1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(O)cccc2O)CC1c1cccc(C)c1
InChIInChI=1S/C18H18N2O3/c1-11-5-3-6-13(9-11)15-10-14(19-20(15)12(2)21)18-16(22)7-4-8-17(18)23/h3-9,15,22-23H,10H2,1-2H3
InChIKeyQEVNXDJBQMCVRY-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds2

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

1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135412828) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135412828
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(O)cccc2O)CC1c1cccc(C)c1
InChIInChI=1S/C18H18N2O3/c1-11-5-3-6-13(9-11)15-10-14(19-20(15)12(2)21)18-16(22)7-4-8-17(18)23/h3-9,15,22-23H,10H2,1-2H3
InChIKeyQEVNXDJBQMCVRY-UHFFFAOYSA-N
XLogP3.10
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
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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Related Compounds

2-[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4139639
1-(3-(2,4-dihydroxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 135509938
1-[3-(4-Hydroxy-phenyl)-5-p-tolyl-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135514579
1-[5-(2,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 4139131
4,5-Dihydro-(1H)-pyrazole derivative, 1l
CID 135430126
4,5-Dihydro-(1H)-pyrazole derivative, 1c
CID 135445975
4,5-Dihydro-(1H)-pyrazole derivative, 3m
CID 135489458
4,5-Dihydro-3-(2-hydroxyphenyl)-1-acetyl-5-(2,4-dimethoxyphenyl)-1H-pyrazole
CID 135500002
4,5-Dihydro-(1H)-pyrazole derivative, 1e
CID 135525672
4,5-Dihydro-(1H)-pyrazole derivative, 1i
CID 135530073
1-[3-(2,4-Dihydroxy-phenyl)-5-m-tolyl-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135432900
1-[5-(4-Chloro-phenyl)-3-(2,4-dihydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135436602

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135412828) is 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(O)cccc2O)CC1c1cccc(C)c1.
What is the InChIKey of 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QEVNXDJBQMCVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-5-3-6-13(9-11)15-10-14(19-20(15)12(2)21)18-16(22)7-4-8-17(18)23/h3-9,15,22-23H,10H2,1-2H3.
What are the key properties of 1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2,6-dihydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 310.35 g/mol, XLogP of 3.10, 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-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135412828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).