1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine

C26H25N5O2 — CID 56713644

IUPAC1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESc1ccc(-n2cc(CN3CCN(c4ccncc4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C26H25N5O2/c1-2-4-23(5-3-1)31-18-21(26(28-31)20-6-7-24-25(16-20)33-19-32-24)17-29-12-14-30(15-13-29)22-8-10-27-11-9-22/h1-11,16,18H,12-15,17,19H2
InChIKeyLGNAAVIOERPGGX-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.99
Rot. Bonds5

About 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine

1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine (PubChem CID 56713644) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
PubChem CID56713644
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESc1ccc(-n2cc(CN3CCN(c4ccncc4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C26H25N5O2/c1-2-4-23(5-3-1)31-18-21(26(28-31)20-6-7-24-25(16-20)33-19-32-24)17-29-12-14-30(15-13-29)22-8-10-27-11-9-22/h1-11,16,18H,12-15,17,19H2
InChIKeyLGNAAVIOERPGGX-UHFFFAOYSA-N
XLogP3.99
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 25281255
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280243
1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 16576279
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 27723530
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The IUPAC name of 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine (CID 56713644) is 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine is c1ccc(-n2cc(CN3CCN(c4ccncc4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The InChIKey is LGNAAVIOERPGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-2-4-23(5-3-1)31-18-21(26(28-31)20-6-7-24-25(16-20)33-19-32-24)17-29-12-14-30(15-13-29)22-8-10-27-11-9-22/h1-11,16,18H,12-15,17,19H2.
What are the key properties of 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine has a molecular weight of 439.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine is sourced from PubChem (CID 56713644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).