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

C22H18ClN3O2 — CID 136986940

IUPAC[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H18ClN3O2/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
InChIKeyRNWXYIRPOODILF-HXUWFJFHSA-N
MW391.86 g/mol
LogP4.74
Rot. Bonds3

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

[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 136986940) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID136986940
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H18ClN3O2/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
InChIKeyRNWXYIRPOODILF-HXUWFJFHSA-N
XLogP4.74
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.74
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

N'-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 135458873
[5-(4-Chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 4826079
N-[[1-(5-chloro-2-hydroxyphenyl)-3-methylbutylidene]amino]pyridine-4-carboxamide
CID 231422
[3-Fluoro-4-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54581065
[3-(2-Chlorophenyl)-5-(4-hydroxy-3-methyl-phenyl)-3,4-dihydropyrazol-2-yl]-(4-pyridyl)methanone
CID 135416288
[3-(4-Fluorophenyl)-5-(4-hydroxy-3-methyl-phenyl)-3,4-dihydropyrazol-2-yl]-(4-pyridyl)methanone
CID 135541367
[3-(2,6-Dichlorophenyl)-5-(4-hydroxy-3-methyl-phenyl)-3,4-dihydropyrazol-2-yl]-(4-pyridyl)methanone
CID 135541368
[3-(2,4-Dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860252
[5-(4-Hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860261
[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 136986950
[3-(2-Chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 137638812
[5-(4-Hydroxyphenyl)-3-(4-propylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 137648570

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 136986940) is [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccncc2)cc1.
What is the InChIKey of [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is RNWXYIRPOODILF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClN3O2/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-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 391.86 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 136986940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).