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

C21H16BrN3O2 — CID 135860268

IUPAC[3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1cccc(Br)c1
InChIInChI=1S/C21H16BrN3O2/c22-17-5-1-3-15(11-17)20-12-19(14-6-8-18(26)9-7-14)24-25(20)21(27)16-4-2-10-23-13-16/h1-11,13,20,26H,12H2
InChIKeyWSOXIWCYAAHEON-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.54
Rot. Bonds3

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

[3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 135860268) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID135860268
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name[3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1cccc(Br)c1
InChIInChI=1S/C21H16BrN3O2/c22-17-5-1-3-15(11-17)20-12-19(14-6-8-18(26)9-7-14)24-25(20)21(27)16-4-2-10-23-13-16/h1-11,13,20,26H,12H2
InChIKeyWSOXIWCYAAHEON-UHFFFAOYSA-N
XLogP4.54
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.54
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

6-Methyl-nicotinic acid (5-bromo-2-hydroxy-benzylidene)-hydrazide
CID 135533022
Nicotinic acid (2-bromo-5-hydroxy-benzylidene)-hydrazide
CID 9563418
(Z)-5-bromo-N'-((2-hydroxynaphthalen-1-yl)methylene)nicotinohydrazide
CID 135472652
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135428734
(E)-N'-(3,5-Dibromo-2-hydroxybenzylidene)nicotinohydrazide
CID 135512059
Nicotinic acid (3,5-dibromo-4-hydroxy-benzylidene)-hydrazide
CID 135533190
(3-(4-bromophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 4246771
[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](pyridin-3-yl)methanone
CID 4550586
(5-Bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 70681716
[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

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 135860268) is [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1cccc(Br)c1.
What is the InChIKey of [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is WSOXIWCYAAHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-17-5-1-3-15(11-17)20-12-19(14-6-8-18(26)9-7-14)24-25(20)21(27)16-4-2-10-23-13-16/h1-11,13,20,26H,12H2.
What are the key properties of [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 422.28 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 135860268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).