1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine

C22H25N9 — CID 167842431

IUPAC1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESCn1cc(-c2nc(CN3CCN(c4ccncc4)CC3)n(Cc3ccccn3)n2)cn1
InChIInChI=1S/C22H25N9/c1-28-15-18(14-25-28)22-26-21(31(27-22)16-19-4-2-3-7-24-19)17-29-10-12-30(13-11-29)20-5-8-23-9-6-20/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyTZDOCGQDKKLKFT-UHFFFAOYSA-N
MW415.51 g/mol
LogP1.84
Rot. Bonds6

About 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine

1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine (PubChem CID 167842431) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine
PubChem CID167842431
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESCn1cc(-c2nc(CN3CCN(c4ccncc4)CC3)n(Cc3ccccn3)n2)cn1
InChIInChI=1S/C22H25N9/c1-28-15-18(14-25-28)22-26-21(31(27-22)16-19-4-2-3-7-24-19)17-29-10-12-30(13-11-29)20-5-8-23-9-6-20/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyTZDOCGQDKKLKFT-UHFFFAOYSA-N
XLogP1.84
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
7-(1-methylpyrazol-4-yl)-5-[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 157170486
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
1-[2-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridinyl]-4-pyridin-4-ylpiperazine
CID 121400777
5-methyl-2,4-bis[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
CID 133349095
[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-pyridinyl]methanol
CID 131914452
4-[[2-[(4-ethylphenyl)methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72840539
4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 30732419
(2R)-2-(1-methylpyrazol-4-yl)-1,4-bis(pyridin-2-ylmethyl)piperazine
CID 124885920
4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 171149738
1-[4-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]phenyl]ethanone
CID 91843582
4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 47052276

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine?
The IUPAC name of 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine (CID 167842431) is 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine is Cn1cc(-c2nc(CN3CCN(c4ccncc4)CC3)n(Cc3ccccn3)n2)cn1.
What is the InChIKey of 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine?
The InChIKey is TZDOCGQDKKLKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9/c1-28-15-18(14-25-28)22-26-21(31(27-22)16-19-4-2-3-7-24-19)17-29-10-12-30(13-11-29)20-5-8-23-9-6-20/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine?
1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine has a molecular weight of 415.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-pyridin-4-ylpiperazine is sourced from PubChem (CID 167842431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).