2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol

C21H16BrClN2O — CID 136732265

IUPAC2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESOc1ccccc1C1=NN(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H16BrClN2O/c22-15-7-5-14(6-8-15)20-13-19(18-3-1-2-4-21(18)26)24-25(20)17-11-9-16(23)10-12-17/h1-12,20,26H,13H2
InChIKeyUXSCQLFXEJRMTL-UHFFFAOYSA-N
MW427.73 g/mol
LogP6.16
Rot. Bonds3

About 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol

2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 136732265) has the molecular formula C21H16BrClN2O and a molecular weight of 427.73 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID136732265
Molecular FormulaC21H16BrClN2O
Molecular Weight427.73 g/mol
Exact Mass426.01
IUPAC Name2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESOc1ccccc1C1=NN(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H16BrClN2O/c22-15-7-5-14(6-8-15)20-13-19(18-3-1-2-4-21(18)26)24-25(20)17-11-9-16(23)10-12-17/h1-12,20,26H,13H2
InChIKeyUXSCQLFXEJRMTL-UHFFFAOYSA-N
XLogP6.16
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.73
LogP ≤ 56.16
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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Related Compounds

2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
4-chloro-2-[(3R)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135591660
2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 136732263
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
2-(4-bromophenyl)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3144936
3-(4-bromophenyl)-5-(2-chlorophenyl)-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 3143263
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 46502754
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1399287
(3R)-2-(4-chlorophenyl)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7453212

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 136732265) is 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol is Oc1ccccc1C1=NN(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is UXSCQLFXEJRMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O/c22-15-7-5-14(6-8-15)20-13-19(18-3-1-2-4-21(18)26)24-25(20)17-11-9-16(23)10-12-17/h1-12,20,26H,13H2.
What are the key properties of 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 427.73 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 136732265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).