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

C21H16BrN3O2 — CID 135860265

IUPAC[3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1Br
InChIInChI=1S/C21H16BrN3O2/c22-18-6-2-1-5-17(18)20-12-19(14-7-9-16(26)10-8-14)24-25(20)21(27)15-4-3-11-23-13-15/h1-11,13,20,26H,12H2
InChIKeyJXFOEDXHFNTIKG-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.54
Rot. Bonds3

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

[3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 135860265) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID135860265
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name[3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1Br
InChIInChI=1S/C21H16BrN3O2/c22-18-6-2-1-5-17(18)20-12-19(14-7-9-16(26)10-8-14)24-25(20)21(27)15-4-3-11-23-13-15/h1-11,13,20,26H,12H2
InChIKeyJXFOEDXHFNTIKG-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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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 135860265) is [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1Br.
What is the InChIKey of [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is JXFOEDXHFNTIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-18-6-2-1-5-17(18)20-12-19(14-7-9-16(26)10-8-14)24-25(20)21(27)15-4-3-11-23-13-15/h1-11,13,20,26H,12H2.
What are the key properties of [3-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[3-(2-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-(2-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 135860265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).