3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole

C22H22N4 — CID 178201630

IUPAC3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
SMILESCC(C)(C)c1nn(-c2ccccc2)c(-c2ccccc2)c1-n1cccn1
InChIInChI=1S/C22H22N4/c1-22(2,3)21-20(25-16-10-15-23-25)19(17-11-6-4-7-12-17)26(24-21)18-13-8-5-9-14-18/h4-16H,1-3H3
InChIKeyDROFQYNXOIQKRX-UHFFFAOYSA-N
MW342.45 g/mol
LogP5.02
Rot. Bonds3

About 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole

3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole (PubChem CID 178201630) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
PubChem CID178201630
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
SMILESCC(C)(C)c1nn(-c2ccccc2)c(-c2ccccc2)c1-n1cccn1
InChIInChI=1S/C22H22N4/c1-22(2,3)21-20(25-16-10-15-23-25)19(17-11-6-4-7-12-17)26(24-21)18-13-8-5-9-14-18/h4-16H,1-3H3
InChIKeyDROFQYNXOIQKRX-UHFFFAOYSA-N
XLogP5.02
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole?
The IUPAC name of 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole (CID 178201630) is 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole.
What is the SMILES notation for 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole?
The canonical SMILES for 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole is CC(C)(C)c1nn(-c2ccccc2)c(-c2ccccc2)c1-n1cccn1.
What is the InChIKey of 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole?
The InChIKey is DROFQYNXOIQKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-22(2,3)21-20(25-16-10-15-23-25)19(17-11-6-4-7-12-17)26(24-21)18-13-8-5-9-14-18/h4-16H,1-3H3.
What are the key properties of 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole?
3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole has a molecular weight of 342.45 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole is sourced from PubChem (CID 178201630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).