1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole

C41H32N6 — CID 118404913

IUPAC1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
SMILESCn1nccc1-c1cccc(-c2cc(-c3ccc(-c4ccc(-n5cccn5)cc4)cc3)cc(-c3cccc(-c4ccnn4C)c3)c2)c1
InChIInChI=1S/C41H32N6/c1-45-40(18-21-42-45)34-8-3-6-32(24-34)37-26-36(27-38(28-37)33-7-4-9-35(25-33)41-19-22-43-46(41)2)31-12-10-29(11-13-31)30-14-16-39(17-15-30)47-23-5-20-44-47/h3-28H,1-2H3
InChIKeySLLRQSNWFQPKOE-UHFFFAOYSA-N
MW608.75 g/mol
LogP9.34
Rot. Bonds7

About 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole

1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole (PubChem CID 118404913) has the molecular formula C41H32N6 and a molecular weight of 608.75 g/mol. Its IUPAC name is 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
PubChem CID118404913
Molecular FormulaC41H32N6
Molecular Weight608.75 g/mol
Exact Mass608.27
IUPAC Name1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole
SMILESCn1nccc1-c1cccc(-c2cc(-c3ccc(-c4ccc(-n5cccn5)cc4)cc3)cc(-c3cccc(-c4ccnn4C)c3)c2)c1
InChIInChI=1S/C41H32N6/c1-45-40(18-21-42-45)34-8-3-6-32(24-34)37-26-36(27-38(28-37)33-7-4-9-35(25-33)41-19-22-43-46(41)2)31-12-10-29(11-13-31)30-14-16-39(17-15-30)47-23-5-20-44-47/h3-28H,1-2H3
InChIKeySLLRQSNWFQPKOE-UHFFFAOYSA-N
XLogP9.34
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 59.34
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-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The IUPAC name of 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole (CID 118404913) is 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The canonical SMILES for 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole is Cn1nccc1-c1cccc(-c2cc(-c3ccc(-c4ccc(-n5cccn5)cc4)cc3)cc(-c3cccc(-c4ccnn4C)c3)c2)c1.
What is the InChIKey of 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
The InChIKey is SLLRQSNWFQPKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N6/c1-45-40(18-21-42-45)34-8-3-6-32(24-34)37-26-36(27-38(28-37)33-7-4-9-35(25-33)41-19-22-43-46(41)2)31-12-10-29(11-13-31)30-14-16-39(17-15-30)47-23-5-20-44-47/h3-28H,1-2H3.
What are the key properties of 1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole?
1-methyl-5-[3-[3-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole has a molecular weight of 608.75 g/mol, XLogP of 9.34, 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-[3-(2-methylpyrazol-3-yl)phenyl]-5-[4-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]pyrazole is sourced from PubChem (CID 118404913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).