[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone

C22H20N2O4 — CID 136748592

IUPAC[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1cccc([C@@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)c1
InChIInChI=1S/C22H20N2O4/c1-2-27-16-8-5-7-15(13-16)19-14-18(17-9-3-4-10-20(17)25)23-24(19)22(26)21-11-6-12-28-21/h3-13,19,25H,2,14H2,1H3/t19-/m0/s1
InChIKeyUPVSDLPJIJRRTR-IBGZPJMESA-N
MW376.41 g/mol
LogP4.38
Rot. Bonds5

About [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone

[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (PubChem CID 136748592) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
PubChem CID136748592
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1cccc([C@@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)c1
InChIInChI=1S/C22H20N2O4/c1-2-27-16-8-5-7-15(13-16)19-14-18(17-9-3-4-10-20(17)25)23-24(19)22(26)21-11-6-12-28-21/h3-13,19,25H,2,14H2,1H3/t19-/m0/s1
InChIKeyUPVSDLPJIJRRTR-IBGZPJMESA-N
XLogP4.38
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 135556951
[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136883770
furan-2-yl-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 135556947
furan-2-yl-[3-(3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 86805973
N-[2-[(3R)-3-(3,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663544
N-[2-[2-(furan-2-carbonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71848033
furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41300687
N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 99796331
N-[2-[(3R)-3-(3-ethoxyphenyl)-2-(thiophene-3-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796366
N-[2-[3-(3-ethoxyphenyl)-2-(thiophene-3-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 86807953
N-[2-[(3S)-5-(4-ethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124847686
N-[2-[5-(4-ethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053192

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (CID 136748592) is [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is CCOc1cccc([C@@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)c1.
What is the InChIKey of [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The InChIKey is UPVSDLPJIJRRTR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-27-16-8-5-7-15(13-16)19-14-18(17-9-3-4-10-20(17)25)23-24(19)22(26)21-11-6-12-28-21/h3-13,19,25H,2,14H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 376.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 136748592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).