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

C23H19BrN2O2 — CID 5039004

IUPAC[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-6-8-17(9-7-15)23(28)26-21(19-4-2-3-5-22(19)27)14-20(25-26)16-10-12-18(24)13-11-16/h2-13,21,27H,14H2,1H3
InChIKeyQPBAKFDVZNTOEI-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.45
Rot. Bonds3

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

[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone (PubChem CID 5039004) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
PubChem CID5039004
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-6-8-17(9-7-15)23(28)26-21(19-4-2-3-5-22(19)27)14-20(25-26)16-10-12-18(24)13-11-16/h2-13,21,27H,14H2,1H3
InChIKeyQPBAKFDVZNTOEI-UHFFFAOYSA-N
XLogP5.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone (CID 5039004) is [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2O)cc1.
What is the InChIKey of [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is QPBAKFDVZNTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-15-6-8-17(9-7-15)23(28)26-21(19-4-2-3-5-22(19)27)14-20(25-26)16-10-12-18(24)13-11-16/h2-13,21,27H,14H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 435.32 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 5039004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).