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

C17H16N2O4 — CID 129373204

IUPAC1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C17H16N2O4/c1-10(20)19-17(11-2-4-13(21)5-3-11)9-16(18-19)12-6-14(22)8-15(23)7-12/h2-8,17,21-23H,9H2,1H3/t17-/m0/s1
InChIKeyYNBWJTOQPZIDIS-KRWDZBQOSA-N
MW312.33 g/mol
LogP2.50
Rot. Bonds2

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

1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 129373204) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID129373204
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C17H16N2O4/c1-10(20)19-17(11-2-4-13(21)5-3-11)9-16(18-19)12-6-14(22)8-15(23)7-12/h2-8,17,21-23H,9H2,1H3/t17-/m0/s1
InChIKeyYNBWJTOQPZIDIS-KRWDZBQOSA-N
XLogP2.50
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5S)-3-(2,5-difluorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 24901498
1-(3-(2,6-dihydroxyphenyl)-5-m-tolyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 135412828
1-(3-(2,4-dihydroxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 135509938
1-[3-(2,5-Difluoro-phenyl)-5-(3-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 10236645
1-[3-(4-Hydroxy-phenyl)-5-p-tolyl-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135514579
Methyl 5-(3-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733361
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, 3n
CID 135502906

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 129373204) is 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1ccc(O)cc1.
What is the InChIKey of 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YNBWJTOQPZIDIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10(20)19-17(11-2-4-13(21)5-3-11)9-16(18-19)12-6-14(22)8-15(23)7-12/h2-8,17,21-23H,9H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 312.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 129373204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).