3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole

C30H23BrN2 — CID 54597433

IUPAC3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3ccc(Br)cc3)C(c3c4ccccc4cc4ccccc34)C2)cc1
InChIInChI=1S/C30H23BrN2/c1-20-10-12-21(13-11-20)28-19-29(33(32-28)25-16-14-24(31)15-17-25)30-26-8-4-2-6-22(26)18-23-7-3-5-9-27(23)30/h2-18,29H,19H2,1H3
InChIKeyNOJHPFONLYCYCX-UHFFFAOYSA-N
MW491.43 g/mol
LogP8.42
Rot. Bonds3

About 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole

3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole (PubChem CID 54597433) has the molecular formula C30H23BrN2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
PubChem CID54597433
Molecular FormulaC30H23BrN2
Molecular Weight491.43 g/mol
Exact Mass490.10
IUPAC Name3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3ccc(Br)cc3)C(c3c4ccccc4cc4ccccc34)C2)cc1
InChIInChI=1S/C30H23BrN2/c1-20-10-12-21(13-11-20)28-19-29(33(32-28)25-16-14-24(31)15-17-25)30-26-8-4-2-6-22(26)18-23-7-3-5-9-27(23)30/h2-18,29H,19H2,1H3
InChIKeyNOJHPFONLYCYCX-UHFFFAOYSA-N
XLogP8.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
2-[(3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25277062
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
CID 98328852
N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide
CID 5341702
3-(4-fluorophenyl)-2-(4-methylphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 134613023
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
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7411218
(3R)-5-(4-bromophenyl)-2-(3-fluorophenyl)-3-phenyl-3,4-dihydropyrazole
CID 7452769
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole?
The IUPAC name of 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole (CID 54597433) is 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole is Cc1ccc(C2=NN(c3ccc(Br)cc3)C(c3c4ccccc4cc4ccccc34)C2)cc1.
What is the InChIKey of 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole?
The InChIKey is NOJHPFONLYCYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2/c1-20-10-12-21(13-11-20)28-19-29(33(32-28)25-16-14-24(31)15-17-25)30-26-8-4-2-6-22(26)18-23-7-3-5-9-27(23)30/h2-18,29H,19H2,1H3.
What are the key properties of 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole?
3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole has a molecular weight of 491.43 g/mol, XLogP of 8.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-2-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 54597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).