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

C31H36N2 — CID 22406223

IUPAC3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C31H36N2/c1-30(2,3)25-17-12-23(13-18-25)14-21-27-22-29(33(32-27)28-10-8-7-9-11-28)24-15-19-26(20-16-24)31(4,5)6/h7-21,29H,22H2,1-6H3/b21-14+
InChIKeySPWKWJJGNIAWJJ-KGENOOAVSA-N
MW436.64 g/mol
LogP8.30
Rot. Bonds4

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

3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 22406223) has the molecular formula C31H36N2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID22406223
Molecular FormulaC31H36N2
Molecular Weight436.64 g/mol
Exact Mass436.29
IUPAC Name3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C31H36N2/c1-30(2,3)25-17-12-23(13-18-25)14-21-27-22-29(33(32-27)28-10-8-7-9-11-28)24-15-19-26(20-16-24)31(4,5)6/h7-21,29H,22H2,1-6H3/b21-14+
InChIKeySPWKWJJGNIAWJJ-KGENOOAVSA-N
XLogP8.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (CID 22406223) is 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is CC(C)(C)c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is SPWKWJJGNIAWJJ-KGENOOAVSA-N. The full InChI is InChI=1S/C31H36N2/c1-30(2,3)25-17-12-23(13-18-25)14-21-27-22-29(33(32-27)28-10-8-7-9-11-28)24-15-19-26(20-16-24)31(4,5)6/h7-21,29H,22H2,1-6H3/b21-14+.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 436.64 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 22406223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).