[3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

C22H17Cl2N3O2 — CID 135541368

IUPAC[3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C2=NN(C(=O)c3ccncc3)C(c3c(Cl)cccc3Cl)C2)ccc1O
InChIInChI=1S/C22H17Cl2N3O2/c1-13-11-15(5-6-20(13)28)18-12-19(21-16(23)3-2-4-17(21)24)27(26-18)22(29)14-7-9-25-10-8-14/h2-11,19,28H,12H2,1H3
InChIKeyZOVRKSCTTOMYFR-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.39
Rot. Bonds3

About [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

[3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 135541368) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID135541368
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name[3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C2=NN(C(=O)c3ccncc3)C(c3c(Cl)cccc3Cl)C2)ccc1O
InChIInChI=1S/C22H17Cl2N3O2/c1-13-11-15(5-6-20(13)28)18-12-19(21-16(23)3-2-4-17(21)24)27(26-18)22(29)14-7-9-25-10-8-14/h2-11,19,28H,12H2,1H3
InChIKeyZOVRKSCTTOMYFR-UHFFFAOYSA-N
XLogP5.39
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

[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
[4-Fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54580078
[3-Fluoro-5-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54585001
[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-(2,4-Dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860252
[5-(4-Hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860259
(3-(4-Hydroxyphenyl)-5-o-tolyl-4,5-dihydro-1h-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 135860260
[5-(4-Hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860261
[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 136986940
[3-(2-Chlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 137638812

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 135541368) is [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is Cc1cc(C2=NN(C(=O)c3ccncc3)C(c3c(Cl)cccc3Cl)C2)ccc1O.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is ZOVRKSCTTOMYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c1-13-11-15(5-6-20(13)28)18-12-19(21-16(23)3-2-4-17(21)24)27(26-18)22(29)14-7-9-25-10-8-14/h2-11,19,28H,12H2,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 426.30 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 135541368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).