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

C22H20N2O5 — CID 136883770

IUPAC[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCOc1cc(OC)cc([C@@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)c1
InChIInChI=1S/C22H20N2O5/c1-27-15-10-14(11-16(12-15)28-2)19-13-18(17-6-3-4-7-20(17)25)23-24(19)22(26)21-8-5-9-29-21/h3-12,19,25H,13H2,1-2H3/t19-/m0/s1
InChIKeyGWLNWFIJSMSBIF-IBGZPJMESA-N
MW392.41 g/mol
LogP3.99
Rot. Bonds5

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

[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (PubChem CID 136883770) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
PubChem CID136883770
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCOc1cc(OC)cc([C@@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)c1
InChIInChI=1S/C22H20N2O5/c1-27-15-10-14(11-16(12-15)28-2)19-13-18(17-6-3-4-7-20(17)25)23-24(19)22(26)21-8-5-9-29-21/h3-12,19,25H,13H2,1-2H3/t19-/m0/s1
InChIKeyGWLNWFIJSMSBIF-IBGZPJMESA-N
XLogP3.99
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3R)-3-(3,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663544
[(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
[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 135556951
furan-2-yl-[3-(3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 86805973
[5-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 75457336
furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41300687
[3-(4-chloro-3-fluorophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 75457502
N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049176
furan-2-yl-[3-(2-hydroxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 86805889
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
(2-chlorophenyl)-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 72716842

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (CID 136883770) is [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is COc1cc(OC)cc([C@@H]2CC(c3ccccc3O)=NN2C(=O)c2ccco2)c1.
What is the InChIKey of [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The InChIKey is GWLNWFIJSMSBIF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O5/c1-27-15-10-14(11-16(12-15)28-2)19-13-18(17-6-3-4-7-20(17)25)23-24(19)22(26)21-8-5-9-29-21/h3-12,19,25H,13H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
[(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 392.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 136883770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).