3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

C31H36N2 — CID 54544845

IUPAC3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCCCCc1ccc(C=CC2=NN(c3ccccc3)C(c3ccc(CCCC)cc3)C2)cc1
InChIInChI=1S/C31H36N2/c1-3-5-10-25-14-16-27(17-15-25)20-23-29-24-31(33(32-29)30-12-8-7-9-13-30)28-21-18-26(19-22-28)11-6-4-2/h7-9,12-23,31H,3-6,10-11,24H2,1-2H3
InChIKeyZFULZXQBUOYUIE-UHFFFAOYSA-N
MW436.64 g/mol
LogP8.39
Rot. Bonds10

About 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 54544845) has the molecular formula C31H36N2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID54544845
Molecular FormulaC31H36N2
Molecular Weight436.64 g/mol
Exact Mass436.29
IUPAC Name3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCCCCc1ccc(C=CC2=NN(c3ccccc3)C(c3ccc(CCCC)cc3)C2)cc1
InChIInChI=1S/C31H36N2/c1-3-5-10-25-14-16-27(17-15-25)20-23-29-24-31(33(32-29)30-12-8-7-9-13-30)28-21-18-26(19-22-28)11-6-4-2/h7-9,12-23,31H,3-6,10-11,24H2,1-2H3
InChIKeyZFULZXQBUOYUIE-UHFFFAOYSA-N
XLogP8.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (CID 54544845) is 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is CCCCc1ccc(C=CC2=NN(c3ccccc3)C(c3ccc(CCCC)cc3)C2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is ZFULZXQBUOYUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2/c1-3-5-10-25-14-16-27(17-15-25)20-23-29-24-31(33(32-29)30-12-8-7-9-13-30)28-21-18-26(19-22-28)11-6-4-2/h7-9,12-23,31H,3-6,10-11,24H2,1-2H3.
What are the key properties of 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 436.64 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 54544845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).