2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine

C36H28N6 — CID 5241980

IUPAC2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine
SMILESc1ccc(-c2ccn(Cc3cccc(-c4ccc(-c5cccc(Cn6ccc(-c7ccccn7)n6)c5)cc4)c3)n2)nc1
InChIInChI=1S/C36H28N6/c1-3-19-37-33(11-1)35-17-21-41(39-35)25-27-7-5-9-31(23-27)29-13-15-30(16-14-29)32-10-6-8-28(24-32)26-42-22-18-36(40-42)34-12-2-4-20-38-34/h1-24H,25-26H2
InChIKeyJUTPEBNBVHCEQW-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.63
Rot. Bonds8

About 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine

2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine (PubChem CID 5241980) has the molecular formula C36H28N6 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine
PubChem CID5241980
Molecular FormulaC36H28N6
Molecular Weight544.66 g/mol
Exact Mass544.24
IUPAC Name2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine
SMILESc1ccc(-c2ccn(Cc3cccc(-c4ccc(-c5cccc(Cn6ccc(-c7ccccn7)n6)c5)cc4)c3)n2)nc1
InChIInChI=1S/C36H28N6/c1-3-19-37-33(11-1)35-17-21-41(39-35)25-27-7-5-9-31(23-27)29-13-15-30(16-14-29)32-10-6-8-28(24-32)26-42-22-18-36(40-42)34-12-2-4-20-38-34/h1-24H,25-26H2
InChIKeyJUTPEBNBVHCEQW-UHFFFAOYSA-N
XLogP7.63
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine (CID 5241980) is 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine is c1ccc(-c2ccn(Cc3cccc(-c4ccc(-c5cccc(Cn6ccc(-c7ccccn7)n6)c5)cc4)c3)n2)nc1.
What is the InChIKey of 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The InChIKey is JUTPEBNBVHCEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6/c1-3-19-37-33(11-1)35-17-21-41(39-35)25-27-7-5-9-31(23-27)29-13-15-30(16-14-29)32-10-6-8-28(24-32)26-42-22-18-36(40-42)34-12-2-4-20-38-34/h1-24H,25-26H2.
What are the key properties of 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine?
2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine has a molecular weight of 544.66 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 5241980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).