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

C22H18BrN3O2 — CID 136986950

IUPAC[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H18BrN3O2/c1-14-2-4-15(5-3-14)20-13-19(18-12-17(23)6-7-21(18)27)25-26(20)22(28)16-8-10-24-11-9-16/h2-12,20,27H,13H2,1H3/t20-/m1/s1
InChIKeyIZCSCTFMBMVXPC-HXUWFJFHSA-N
MW436.31 g/mol
LogP4.85
Rot. Bonds3

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

[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 136986950) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID136986950
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H18BrN3O2/c1-14-2-4-15(5-3-14)20-13-19(18-12-17(23)6-7-21(18)27)25-26(20)22(28)16-8-10-24-11-9-16/h2-12,20,27H,13H2,1H3/t20-/m1/s1
InChIKeyIZCSCTFMBMVXPC-HXUWFJFHSA-N
XLogP4.85
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 136986950) is [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccncc2)cc1.
What is the InChIKey of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is IZCSCTFMBMVXPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-14-2-4-15(5-3-14)20-13-19(18-12-17(23)6-7-21(18)27)25-26(20)22(28)16-8-10-24-11-9-16/h2-12,20,27H,13H2,1H3/t20-/m1/s1.
What are the key properties of [(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 436.31 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-pyridin-4-ylmethanone is sourced from PubChem (CID 136986950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).