[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C23H19BrN2O2 — CID 136986954

IUPAC[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-7-9-16(10-8-15)21-14-20(19-13-18(24)11-12-22(19)27)25-26(21)23(28)17-5-3-2-4-6-17/h2-13,21,27H,14H2,1H3/t21-/m1/s1
InChIKeyIUEJRPNRKWUJEV-OAQYLSRUSA-N
MW435.32 g/mol
LogP5.45
Rot. Bonds3

About [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 136986954) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID136986954
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-7-9-16(10-8-15)21-14-20(19-13-18(24)11-12-22(19)27)25-26(21)23(28)17-5-3-2-4-6-17/h2-13,21,27H,14H2,1H3/t21-/m1/s1
InChIKeyIUEJRPNRKWUJEV-OAQYLSRUSA-N
XLogP5.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 136986954) is [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is IUEJRPNRKWUJEV-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-15-7-9-16(10-8-15)21-14-20(19-13-18(24)11-12-22(19)27)25-26(21)23(28)17-5-3-2-4-6-17/h2-13,21,27H,14H2,1H3/t21-/m1/s1.
What are the key properties of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 435.32 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 136986954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).