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

C22H17BrN2O2 — CID 5096771

IUPAC[3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN2O2/c23-17-12-10-15(11-13-17)20-14-19(18-8-4-5-9-21(18)26)24-25(20)22(27)16-6-2-1-3-7-16/h1-13,20,26H,14H2
InChIKeyKJVCBZOAOWMSJT-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.15
Rot. Bonds3

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

[3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 5096771) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID5096771
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name[3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN2O2/c23-17-12-10-15(11-13-17)20-14-19(18-8-4-5-9-21(18)26)24-25(20)22(27)16-6-2-1-3-7-16/h1-13,20,26H,14H2
InChIKeyKJVCBZOAOWMSJT-UHFFFAOYSA-N
XLogP5.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 5096771) is [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is KJVCBZOAOWMSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c23-17-12-10-15(11-13-17)20-14-19(18-8-4-5-9-21(18)26)24-25(20)22(27)16-6-2-1-3-7-16/h1-13,20,26H,14H2.
What are the key properties of [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 421.29 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 5096771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).