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

C40H30N6 — CID 118404962

IUPAC5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole
SMILESCn1nccc1-c1cccc(-c2ccc(-c3cc(-c4ccc(-n5cccn5)cc4)cc(-c4ccc(-n5cccn5)cc4)c3)cc2)c1
InChIInChI=1S/C40H30N6/c1-44-40(19-22-41-44)34-6-2-5-33(25-34)29-7-9-30(10-8-29)35-26-36(31-11-15-38(16-12-31)45-23-3-20-42-45)28-37(27-35)32-13-17-39(18-14-32)46-24-4-21-43-46/h2-28H,1H3
InChIKeyPXWSWYJSZHFSDI-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.13
Rot. Bonds7

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

5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole (PubChem CID 118404962) has the molecular formula C40H30N6 and a molecular weight of 594.72 g/mol. Its IUPAC name is 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole
PubChem CID118404962
Molecular FormulaC40H30N6
Molecular Weight594.72 g/mol
Exact Mass594.25
IUPAC Name5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole
SMILESCn1nccc1-c1cccc(-c2ccc(-c3cc(-c4ccc(-n5cccn5)cc4)cc(-c4ccc(-n5cccn5)cc4)c3)cc2)c1
InChIInChI=1S/C40H30N6/c1-44-40(19-22-41-44)34-6-2-5-33(25-34)29-7-9-30(10-8-29)35-26-36(31-11-15-38(16-12-31)45-23-3-20-42-45)28-37(27-35)32-13-17-39(18-14-32)46-24-4-21-43-46/h2-28H,1H3
InChIKeyPXWSWYJSZHFSDI-UHFFFAOYSA-N
XLogP9.13
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole?
The IUPAC name of 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole (CID 118404962) is 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole.
What is the SMILES notation for 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole?
The canonical SMILES for 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole is Cn1nccc1-c1cccc(-c2ccc(-c3cc(-c4ccc(-n5cccn5)cc4)cc(-c4ccc(-n5cccn5)cc4)c3)cc2)c1.
What is the InChIKey of 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole?
The InChIKey is PXWSWYJSZHFSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6/c1-44-40(19-22-41-44)34-6-2-5-33(25-34)29-7-9-30(10-8-29)35-26-36(31-11-15-38(16-12-31)45-23-3-20-42-45)28-37(27-35)32-13-17-39(18-14-32)46-24-4-21-43-46/h2-28H,1H3.
What are the key properties of 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole?
5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole has a molecular weight of 594.72 g/mol, XLogP of 9.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3,5-bis(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-1-methylpyrazole is sourced from PubChem (CID 118404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).