3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole

C25H19BrN2 — CID 141471477

IUPAC3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole
SMILESCC1(C)C(c2cccc3ccccc23)=NN=C1c1ccc(Br)c2ccccc12
InChIInChI=1S/C25H19BrN2/c1-25(2)23(20-13-7-9-16-8-3-4-10-17(16)20)27-28-24(25)21-14-15-22(26)19-12-6-5-11-18(19)21/h3-15H,1-2H3
InChIKeyZMRHNSUZVFHNHX-UHFFFAOYSA-N
MW427.35 g/mol
LogP6.99
Rot. Bonds2

About 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole

3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole (PubChem CID 141471477) has the molecular formula C25H19BrN2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole.

Molecular Properties

Compound Name3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole
PubChem CID141471477
Molecular FormulaC25H19BrN2
Molecular Weight427.35 g/mol
Exact Mass426.07
IUPAC Name3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole
SMILESCC1(C)C(c2cccc3ccccc23)=NN=C1c1ccc(Br)c2ccccc12
InChIInChI=1S/C25H19BrN2/c1-25(2)23(20-13-7-9-16-8-3-4-10-17(16)20)27-28-24(25)21-14-15-22(26)19-12-6-5-11-18(19)21/h3-15H,1-2H3
InChIKeyZMRHNSUZVFHNHX-UHFFFAOYSA-N
XLogP6.99
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole?
The IUPAC name of 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole (CID 141471477) is 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole.
What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole?
The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole is CC1(C)C(c2cccc3ccccc23)=NN=C1c1ccc(Br)c2ccccc12.
What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole?
The InChIKey is ZMRHNSUZVFHNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2/c1-25(2)23(20-13-7-9-16-8-3-4-10-17(16)20)27-28-24(25)21-14-15-22(26)19-12-6-5-11-18(19)21/h3-15H,1-2H3.
What are the key properties of 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole?
3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole has a molecular weight of 427.35 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromonaphthalen-1-yl)-4,4-dimethyl-5-naphthalen-1-ylpyrazole is sourced from PubChem (CID 141471477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).