2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine

C38H26N12 — CID 90796114

IUPAC2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine
SMILESc1ccc(-c2ccn(-c3cc(-n4ccc(-c5ccccn5)n4)c(-n4ccc(-c5ccccn5)n4)cc3-n3ccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C38H26N12/c1-5-17-39-27(9-1)31-13-21-47(43-31)35-25-37(49-23-15-33(45-49)29-11-3-7-19-41-29)38(50-24-16-34(46-50)30-12-4-8-20-42-30)26-36(35)48-22-14-32(44-48)28-10-2-6-18-40-28/h1-26H
InChIKeyJAXWZDITVGRACR-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.68
Rot. Bonds8

About 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine

2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine (PubChem CID 90796114) has the molecular formula C38H26N12 and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine
PubChem CID90796114
Molecular FormulaC38H26N12
Molecular Weight650.71 g/mol
Exact Mass650.24
IUPAC Name2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine
SMILESc1ccc(-c2ccn(-c3cc(-n4ccc(-c5ccccn5)n4)c(-n4ccc(-c5ccccn5)n4)cc3-n3ccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C38H26N12/c1-5-17-39-27(9-1)31-13-21-47(43-31)35-25-37(49-23-15-33(45-49)29-11-3-7-19-41-29)38(50-24-16-34(46-50)30-12-4-8-20-42-30)26-36(35)48-22-14-32(44-48)28-10-2-6-18-40-28/h1-26H
InChIKeyJAXWZDITVGRACR-UHFFFAOYSA-N
XLogP6.68
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[2,3,4-Tri(pyrazol-1-yl)phenyl]pyrazole
CID 101467101
1-[2,4,5-Tri(pyrazol-1-yl)phenyl]pyrazole
CID 102012622
Tris(3-pyridin-2-ylpyrazol-1-yl)borane
CID 70902506
2,6-Bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]pyridine
CID 5241983
3,5-Dimethyl-1-[2,4,5-tris(3,5-dimethylpyrazol-1-yl)-3,6-di(pyrazol-1-yl)phenyl]pyrazole
CID 5256864
Hexakis(pyrazol-1-yl)benzene
CID 12053583
CID 15520595
CID 15520595
1-[4-(3,5-Dimethylpyrazol-1-yl)-2,3,5,6-tetra(pyrazol-1-yl)phenyl]-3,5-dimethylpyrazole
CID 102091686
5-[(3-Pyridin-2-ylpyrazol-1-yl)methyl]-2-[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine
CID 102517782
Tris(3-(2-pyridyl)pyrazolyl)borate
CID 129880496
cyclo-Tris[mu-5-(2-pyridyl)pyrazol-1-ido-kappa^3^N^1^,N^5^:N^2^]trisilver(I)
CID 139072265
2,6-Bis[di(pyrazol-1-yl)methyl]pyridine
CID 139132402

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine (CID 90796114) is 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine is c1ccc(-c2ccn(-c3cc(-n4ccc(-c5ccccn5)n4)c(-n4ccc(-c5ccccn5)n4)cc3-n3ccc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine?
The InChIKey is JAXWZDITVGRACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N12/c1-5-17-39-27(9-1)31-13-21-47(43-31)35-25-37(49-23-15-33(45-49)29-11-3-7-19-41-29)38(50-24-16-34(46-50)30-12-4-8-20-42-30)26-36(35)48-22-14-32(44-48)28-10-2-6-18-40-28/h1-26H.
What are the key properties of 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine?
2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine has a molecular weight of 650.71 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4,5-tris(3-pyridin-2-ylpyrazol-1-yl)phenyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 90796114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).