[3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

C21H15Cl2N3O2 — CID 135860252

IUPAC[3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2N3O2/c22-15-5-8-17(18(23)10-15)20-11-19(13-3-6-16(27)7-4-13)25-26(20)21(28)14-2-1-9-24-12-14/h1-10,12,20,27H,11H2
InChIKeyGYCJYHNPBXBWTR-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.09
Rot. Bonds3

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

[3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 135860252) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID135860252
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name[3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2N3O2/c22-15-5-8-17(18(23)10-15)20-11-19(13-3-6-16(27)7-4-13)25-26(20)21(28)14-2-1-9-24-12-14/h1-10,12,20,27H,11H2
InChIKeyGYCJYHNPBXBWTR-UHFFFAOYSA-N
XLogP5.09
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.09
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
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-3-pyridinyl)methanone
CID 70694359
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 66561159
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone
CID 70685962
[3-(2-Chlorophenyl)-5-(4-hydroxy-3-methyl-phenyl)-3,4-dihydropyrazol-2-yl]-(4-pyridyl)methanone
CID 135416288
[3-(2,6-Dichlorophenyl)-5-(4-hydroxy-3-methyl-phenyl)-3,4-dihydropyrazol-2-yl]-(4-pyridyl)methanone
CID 135541368
[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
[3-(2-Bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860265
[3-(3-Bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 135860268
[(3R)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 136986940

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 135860252) is [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is GYCJYHNPBXBWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c22-15-5-8-17(18(23)10-15)20-11-19(13-3-6-16(27)7-4-13)25-26(20)21(28)14-2-1-9-24-12-14/h1-10,12,20,27H,11H2.
What are the key properties of [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 412.28 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 135860252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).