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

C22H20N2O4 — CID 135556951

IUPAC[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc([C@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)cc1
InChIInChI=1S/C22H20N2O4/c1-2-27-16-11-9-15(10-12-16)19-14-18(17-6-3-4-7-20(17)25)23-24(19)22(26)21-8-5-13-28-21/h3-13,19,25H,2,14H2,1H3/t19-/m1/s1
InChIKeyIIUKCIZGGKGRKG-LJQANCHMSA-N
MW376.41 g/mol
LogP4.38
Rot. Bonds5

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

[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (PubChem CID 135556951) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
PubChem CID135556951
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc([C@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)cc1
InChIInChI=1S/C22H20N2O4/c1-2-27-16-11-9-15(10-12-16)19-14-18(17-6-3-4-7-20(17)25)23-24(19)22(26)21-8-5-13-28-21/h3-13,19,25H,2,14H2,1H3/t19-/m1/s1
InChIKeyIIUKCIZGGKGRKG-LJQANCHMSA-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

[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136748592
furan-2-yl-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 135556947
[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136883770
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
N-[4-[(3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 27280825
N-[2-[(3R)-3-(3,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663544
[(3S)-3-(4-fluorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 41062784
[3-(4-chloro-3-fluorophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 75457502
1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228625
ethyl 2-[2-[2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 2973260
ethyl 2-[2-[(3R)-2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 7172802

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (CID 135556951) is [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is CCOc1ccc([C@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)cc1.
What is the InChIKey of [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The InChIKey is IIUKCIZGGKGRKG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-27-16-11-9-15(10-12-16)19-14-18(17-6-3-4-7-20(17)25)23-24(19)22(26)21-8-5-13-28-21/h3-13,19,25H,2,14H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
[(3R)-3-(4-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 [(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 135556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).