5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole

C25H25ClN2 — CID 72696259

IUPAC5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H25ClN2/c1-25(2,3)24-17-23(28(27-24)22-15-13-21(26)14-16-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,23H,17H2,1-3H3
InChIKeyBEBLVKIVMFELKM-UHFFFAOYSA-N
MW388.94 g/mol
LogP7.36
Rot. Bonds3

About 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole

5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole (PubChem CID 72696259) has the molecular formula C25H25ClN2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole
PubChem CID72696259
Molecular FormulaC25H25ClN2
Molecular Weight388.94 g/mol
Exact Mass388.17
IUPAC Name5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H25ClN2/c1-25(2,3)24-17-23(28(27-24)22-15-13-21(26)14-16-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,23H,17H2,1-3H3
InChIKeyBEBLVKIVMFELKM-UHFFFAOYSA-N
XLogP7.36
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole (CID 72696259) is 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole is CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole?
The InChIKey is BEBLVKIVMFELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2/c1-25(2,3)24-17-23(28(27-24)22-15-13-21(26)14-16-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,23H,17H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole?
5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole has a molecular weight of 388.94 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-chlorophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 72696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).