1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C20H22N2O3 — CID 136718601

IUPAC1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cccc(OC)c2O)C[C@H]1c1cccc(C)c1
InChIInChI=1S/C20H22N2O3/c1-4-19(23)22-17(14-8-5-7-13(2)11-14)12-16(21-22)15-9-6-10-18(25-3)20(15)24/h5-11,17,24H,4,12H2,1-3H3/t17-/m0/s1
InChIKeyYOGBTRHATMUHCQ-KRWDZBQOSA-N
MW338.41 g/mol
LogP3.80
Rot. Bonds4

About 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 136718601) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID136718601
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cccc(OC)c2O)C[C@H]1c1cccc(C)c1
InChIInChI=1S/C20H22N2O3/c1-4-19(23)22-17(14-8-5-7-13(2)11-14)12-16(21-22)15-9-6-10-18(25-3)20(15)24/h5-11,17,24H,4,12H2,1-3H3/t17-/m0/s1
InChIKeyYOGBTRHATMUHCQ-KRWDZBQOSA-N
XLogP3.80
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71906254
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 136677544
1-[3-phenyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 71835117
2-chloro-1-[5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844508
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
1-[(3R)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182849
1-[5-(3-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 170788091
1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092953
1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93230108
1-[5-(2-methylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 42649715

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 136718601) is 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2cccc(OC)c2O)C[C@H]1c1cccc(C)c1.
What is the InChIKey of 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is YOGBTRHATMUHCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-4-19(23)22-17(14-8-5-7-13(2)11-14)12-16(21-22)15-9-6-10-18(25-3)20(15)24/h5-11,17,24H,4,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 136718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).