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

C21H16BrClN2O — CID 136732263

IUPAC2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESOc1ccccc1C1=NN(c2ccc(Cl)cc2)C(c2ccccc2Br)C1
InChIInChI=1S/C21H16BrClN2O/c22-18-7-3-1-5-16(18)20-13-19(17-6-2-4-8-21(17)26)24-25(20)15-11-9-14(23)10-12-15/h1-12,20,26H,13H2
InChIKeyFILPOSNIODOZOR-UHFFFAOYSA-N
MW427.73 g/mol
LogP6.16
Rot. Bonds3

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

2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 136732263) has the molecular formula C21H16BrClN2O and a molecular weight of 427.73 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID136732263
Molecular FormulaC21H16BrClN2O
Molecular Weight427.73 g/mol
Exact Mass426.01
IUPAC Name2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESOc1ccccc1C1=NN(c2ccc(Cl)cc2)C(c2ccccc2Br)C1
InChIInChI=1S/C21H16BrClN2O/c22-18-7-3-1-5-16(18)20-13-19(17-6-2-4-8-21(17)26)24-25(20)15-11-9-14(23)10-12-15/h1-12,20,26H,13H2
InChIKeyFILPOSNIODOZOR-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-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 136732265
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
4-chloro-2-[(3R)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135591660
2-(4-chlorophenyl)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 3142841
2-(3-bromophenyl)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142858
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
(3S)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazole
CID 7453217
(3S)-2-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290384
(3R)-2-(4-chlorophenyl)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7453212
2-[(7R)-7-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
CID 678873
[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82072730

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 136732263) is 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol is Oc1ccccc1C1=NN(c2ccc(Cl)cc2)C(c2ccccc2Br)C1.
What is the InChIKey of 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is FILPOSNIODOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O/c22-18-7-3-1-5-16(18)20-13-19(17-6-2-4-8-21(17)26)24-25(20)15-11-9-14(23)10-12-15/h1-12,20,26H,13H2.
What are the key properties of 2-[3-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol?
2-[3-(2-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-(2-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 136732263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).