1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole

C39H28N6 — CID 118404914

IUPAC1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
SMILESc1cnn(-c2ccc(-c3ccc(-c4cc(-c5ccc(-n6cccn6)cc5)cc(-c5ccc(-n6cccn6)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C39H28N6/c1-20-40-43(23-1)37-14-8-30(9-15-37)29-4-6-31(7-5-29)34-26-35(32-10-16-38(17-11-32)44-24-2-21-41-44)28-36(27-34)33-12-18-39(19-13-33)45-25-3-22-42-45/h1-28H
InChIKeyGKZCQBQGPKQILH-UHFFFAOYSA-N
MW580.70 g/mol
LogP8.91
Rot. Bonds7

About 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole

1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole (PubChem CID 118404914) has the molecular formula C39H28N6 and a molecular weight of 580.70 g/mol. Its IUPAC name is 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
PubChem CID118404914
Molecular FormulaC39H28N6
Molecular Weight580.70 g/mol
Exact Mass580.24
IUPAC Name1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
SMILESc1cnn(-c2ccc(-c3ccc(-c4cc(-c5ccc(-n6cccn6)cc5)cc(-c5ccc(-n6cccn6)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C39H28N6/c1-20-40-43(23-1)37-14-8-30(9-15-37)29-4-6-31(7-5-29)34-26-35(32-10-16-38(17-11-32)44-24-2-21-41-44)28-36(27-34)33-12-18-39(19-13-33)45-25-3-22-42-45/h1-28H
InChIKeyGKZCQBQGPKQILH-UHFFFAOYSA-N
XLogP8.91
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The IUPAC name of 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole (CID 118404914) is 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole.
What is the SMILES notation for 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The canonical SMILES for 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole is c1cnn(-c2ccc(-c3ccc(-c4cc(-c5ccc(-n6cccn6)cc5)cc(-c5ccc(-n6cccn6)cc5)c4)cc3)cc2)c1.
What is the InChIKey of 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The InChIKey is GKZCQBQGPKQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6/c1-20-40-43(23-1)37-14-8-30(9-15-37)29-4-6-31(7-5-29)34-26-35(32-10-16-38(17-11-32)44-24-2-21-41-44)28-36(27-34)33-12-18-39(19-13-33)45-25-3-22-42-45/h1-28H.
What are the key properties of 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole has a molecular weight of 580.70 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole is sourced from PubChem (CID 118404914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).