(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine

C22H24N4O2 — CID 29258251

IUPAC(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine
SMILESCN1CCN(Cc2cn[nH]c2-c2ccc3c(c2)OCO3)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N4O2/c1-25-9-10-26(14-19(25)16-5-3-2-4-6-16)13-18-12-23-24-22(18)17-7-8-20-21(11-17)28-15-27-20/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyIGVBLHMELZSXOZ-LJQANCHMSA-N
MW376.46 g/mol
LogP3.29
Rot. Bonds4

About (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine

(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine (PubChem CID 29258251) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine.

Molecular Properties

Compound Name(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine
PubChem CID29258251
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine
SMILESCN1CCN(Cc2cn[nH]c2-c2ccc3c(c2)OCO3)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N4O2/c1-25-9-10-26(14-19(25)16-5-3-2-4-6-16)13-18-12-23-24-22(18)17-7-8-20-21(11-17)28-15-27-20/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyIGVBLHMELZSXOZ-LJQANCHMSA-N
XLogP3.29
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 30868127
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 126776595
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
CID 95584258
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-4-(methoxymethyl)piperidine
CID 126783125
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
(2R)-1-methyl-2-phenyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 124757280
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-phenylphenyl)-1H-pyrazole
CID 45209601
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 56814850
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95977930
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907590
(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42431423

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine?
The IUPAC name of (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine (CID 29258251) is (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine.
What is the SMILES notation for (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine?
The canonical SMILES for (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine is CN1CCN(Cc2cn[nH]c2-c2ccc3c(c2)OCO3)C[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine?
The InChIKey is IGVBLHMELZSXOZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-25-9-10-26(14-19(25)16-5-3-2-4-6-16)13-18-12-23-24-22(18)17-7-8-20-21(11-17)28-15-27-20/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine?
(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine has a molecular weight of 376.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine is sourced from PubChem (CID 29258251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).