2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine

C39H39N9 — CID 101390695

IUPAC2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
SMILESCCc1c(Cn2ccc(-c3ccccn3)n2)c(CC)c(Cn2ccc(-c3ccccn3)n2)c(CC)c1Cn1ccc(-c2ccccn2)n1
InChIInChI=1S/C39H39N9/c1-4-28-31(25-46-22-16-37(43-46)34-13-7-10-19-40-34)29(5-2)33(27-48-24-18-39(45-48)36-15-9-12-21-42-36)30(6-3)32(28)26-47-23-17-38(44-47)35-14-8-11-20-41-35/h7-24H,4-6,25-27H2,1-3H3
InChIKeyAWWAIUIZKMQUMR-UHFFFAOYSA-N
MW633.80 g/mol
LogP7.29
Rot. Bonds12

About 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine

2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine (PubChem CID 101390695) has the molecular formula C39H39N9 and a molecular weight of 633.80 g/mol. Its IUPAC name is 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
PubChem CID101390695
Molecular FormulaC39H39N9
Molecular Weight633.80 g/mol
Exact Mass633.33
IUPAC Name2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
SMILESCCc1c(Cn2ccc(-c3ccccn3)n2)c(CC)c(Cn2ccc(-c3ccccn3)n2)c(CC)c1Cn1ccc(-c2ccccn2)n1
InChIInChI=1S/C39H39N9/c1-4-28-31(25-46-22-16-37(43-46)34-13-7-10-19-40-34)29(5-2)33(27-48-24-18-39(45-48)36-15-9-12-21-42-36)30(6-3)32(28)26-47-23-17-38(44-47)35-14-8-11-20-41-35/h7-24H,4-6,25-27H2,1-3H3
InChIKeyAWWAIUIZKMQUMR-UHFFFAOYSA-N
XLogP7.29
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine (CID 101390695) is 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine is CCc1c(Cn2ccc(-c3ccccn3)n2)c(CC)c(Cn2ccc(-c3ccccn3)n2)c(CC)c1Cn1ccc(-c2ccccn2)n1.
What is the InChIKey of 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The InChIKey is AWWAIUIZKMQUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N9/c1-4-28-31(25-46-22-16-37(43-46)34-13-7-10-19-40-34)29(5-2)33(27-48-24-18-39(45-48)36-15-9-12-21-42-36)30(6-3)32(28)26-47-23-17-38(44-47)35-14-8-11-20-41-35/h7-24H,4-6,25-27H2,1-3H3.
What are the key properties of 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine?
2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine has a molecular weight of 633.80 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,4,6-triethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 101390695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).