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

C36H33N9 — CID 5241984

IUPAC2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
SMILESCc1c(Cn2ccc(-c3ccccn3)n2)c(C)c(Cn2ccc(-c3ccccn3)n2)c(C)c1Cn1ccc(-c2ccccn2)n1
InChIInChI=1S/C36H33N9/c1-25-28(22-43-19-13-34(40-43)31-10-4-7-16-37-31)26(2)30(24-45-21-15-36(42-45)33-12-6-9-18-39-33)27(3)29(25)23-44-20-14-35(41-44)32-11-5-8-17-38-32/h4-21H,22-24H2,1-3H3
InChIKeyQVPRHSZMHQWQRD-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.53
Rot. Bonds9

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

2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine (PubChem CID 5241984) has the molecular formula C36H33N9 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
PubChem CID5241984
Molecular FormulaC36H33N9
Molecular Weight591.72 g/mol
Exact Mass591.29
IUPAC Name2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
SMILESCc1c(Cn2ccc(-c3ccccn3)n2)c(C)c(Cn2ccc(-c3ccccn3)n2)c(C)c1Cn1ccc(-c2ccccn2)n1
InChIInChI=1S/C36H33N9/c1-25-28(22-43-19-13-34(40-43)31-10-4-7-16-37-31)26(2)30(24-45-21-15-36(42-45)33-12-6-9-18-39-33)27(3)29(25)23-44-20-14-35(41-44)32-11-5-8-17-38-32/h4-21H,22-24H2,1-3H3
InChIKeyQVPRHSZMHQWQRD-UHFFFAOYSA-N
XLogP6.53
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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4-[3-(2-Pyridinyl)-1h-pyrazol-4-yl]-2-[4-(1-pyrrolidinylmethyl)phenyl]pyridine
CID 10293214
2-[3-methylphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
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N,N-dimethyl-3-(3-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)phenyl)propan-1-amine
CID 45487458
US9790203, Example 2
CID 74538674
8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-2-(1-methyl-1H-pyrazol-5-yl)-1,6-naphthyridine
CID 118660621
4-(4-(4-(2H-1,2,3-triazol-4-yl)phenyl)-1-methyl-1H-pyrazol-3-yl)pyridine
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CID 56666809
4-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137637650
2-(2-Methylpyrazol-3-yl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
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8-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,4,6-trimethyl-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-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine (CID 5241984) is 2-[1-[[2,4,6-trimethyl-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-trimethyl-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-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine is Cc1c(Cn2ccc(-c3ccccn3)n2)c(C)c(Cn2ccc(-c3ccccn3)n2)c(C)c1Cn1ccc(-c2ccccn2)n1.
What is the InChIKey of 2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine?
The InChIKey is QVPRHSZMHQWQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9/c1-25-28(22-43-19-13-34(40-43)31-10-4-7-16-37-31)26(2)30(24-45-21-15-36(42-45)33-12-6-9-18-39-33)27(3)29(25)23-44-20-14-35(41-44)32-11-5-8-17-38-32/h4-21H,22-24H2,1-3H3.
What are the key properties of 2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine?
2-[1-[[2,4,6-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine has a molecular weight of 591.72 g/mol, XLogP of 6.53, 9 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-trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 5241984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).