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

C21H17BrN2O3 — CID 136986953

IUPAC[(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccco2)cc1
InChIInChI=1S/C21H17BrN2O3/c1-13-4-6-14(7-5-13)18-12-17(16-11-15(22)8-9-19(16)25)23-24(18)21(26)20-3-2-10-27-20/h2-11,18,25H,12H2,1H3/t18-/m0/s1
InChIKeyYWYFHRGBFGTQFU-SFHVURJKSA-N
MW425.28 g/mol
LogP5.05
Rot. Bonds3

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

[(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (PubChem CID 136986953) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
PubChem CID136986953
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name[(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
SMILESCc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccco2)cc1
InChIInChI=1S/C21H17BrN2O3/c1-13-4-6-14(7-5-13)18-12-17(16-11-15(22)8-9-19(16)25)23-24(18)21(26)20-3-2-10-27-20/h2-11,18,25H,12H2,1H3/t18-/m0/s1
InChIKeyYWYFHRGBFGTQFU-SFHVURJKSA-N
XLogP5.05
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.05
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

(5-bromofuran-2-yl)(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 3113152
(3-(4-bromophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 3457487
3-(4-bromophenyl)-5-(2-furyl)-1-(tetrahydro-2-furanylcarbonyl)-4,5-dihydro-1H-pyrazole
CID 5166959
furan-2-yl(5-(2-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 16331321
N-{2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-2-oxoethyl}furan-2-carboxamide (non-preferred name)
CID 135479574
2-[5-(3,4-dimethoxyphenyl)-1-(furan-2-carbonyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 135558327
[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136986942
[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136986952
furan-2-yl(5-(2-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 16331660
Furan-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 126706055
Rhodblock 1a
CID 2952118
[3,5-Bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 2963370

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (CID 136986953) is [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is Cc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccco2)cc1.
What is the InChIKey of [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
The InChIKey is YWYFHRGBFGTQFU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-13-4-6-14(7-5-13)18-12-17(16-11-15(22)8-9-19(16)25)23-24(18)21(26)20-3-2-10-27-20/h2-11,18,25H,12H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?
[(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 425.28 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 136986953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).