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

C40H30N6 — CID 118404901

IUPAC1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
SMILESCn1nccc1-c1cccc(-c2cc(-c3ccc(-c4ccc(-n5cccn5)cc4)cc3)cc(-c3ccc(-n4cccn4)cc3)c2)c1
InChIInChI=1S/C40H30N6/c1-44-40(19-22-41-44)34-6-2-5-33(25-34)37-27-35(26-36(28-37)32-13-17-39(18-14-32)46-24-4-21-43-46)31-9-7-29(8-10-31)30-11-15-38(16-12-30)45-23-3-20-42-45/h2-28H,1H3
InChIKeyWNJFAAHMQXOTCG-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.13
Rot. Bonds7

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

1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole (PubChem CID 118404901) has the molecular formula C40H30N6 and a molecular weight of 594.72 g/mol. Its IUPAC name is 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
PubChem CID118404901
Molecular FormulaC40H30N6
Molecular Weight594.72 g/mol
Exact Mass594.25
IUPAC Name1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
SMILESCn1nccc1-c1cccc(-c2cc(-c3ccc(-c4ccc(-n5cccn5)cc4)cc3)cc(-c3ccc(-n4cccn4)cc3)c2)c1
InChIInChI=1S/C40H30N6/c1-44-40(19-22-41-44)34-6-2-5-33(25-34)37-27-35(26-36(28-37)32-13-17-39(18-14-32)46-24-4-21-43-46)31-9-7-29(8-10-31)30-11-15-38(16-12-30)45-23-3-20-42-45/h2-28H,1H3
InChIKeyWNJFAAHMQXOTCG-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 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The IUPAC name of 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole (CID 118404901) is 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The canonical SMILES for 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole is Cn1nccc1-c1cccc(-c2cc(-c3ccc(-c4ccc(-n5cccn5)cc4)cc3)cc(-c3ccc(-n4cccn4)cc3)c2)c1.
What is the InChIKey of 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The InChIKey is WNJFAAHMQXOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6/c1-44-40(19-22-41-44)34-6-2-5-33(25-34)37-27-35(26-36(28-37)32-13-17-39(18-14-32)46-24-4-21-43-46)31-9-7-29(8-10-31)30-11-15-38(16-12-30)45-23-3-20-42-45/h2-28H,1H3.
What are the key properties of 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole 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 1-methyl-5-[3-[3-(4-pyrazol-1-ylphenyl)-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole is sourced from PubChem (CID 118404901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).