4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine

C22H21N5O2S — CID 53333704

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
SMILESc1csc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1
InChIInChI=1S/C22H21N5O2S/c1-2-21(30-11-1)17-13-18-22(23-5-6-27(18)24-17)26-9-7-25(8-10-26)14-16-3-4-19-20(12-16)29-15-28-19/h1-6,11-13H,7-10,14-15H2
InChIKeyRMLSCRUPPUBGBI-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.51
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine (PubChem CID 53333704) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
PubChem CID53333704
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
SMILESc1csc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1
InChIInChI=1S/C22H21N5O2S/c1-2-21(30-11-1)17-13-18-22(23-5-6-27(18)24-17)26-9-7-25(8-10-26)14-16-3-4-19-20(12-16)29-15-28-19/h1-6,11-13H,7-10,14-15H2
InChIKeyRMLSCRUPPUBGBI-UHFFFAOYSA-N
XLogP3.51
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 134310576
1-(2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-yl)piperidine-4-carboxamide
CID 53333694
1-(2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-yl)piperidin-3-amine
CID 56771006
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 17468387
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
CID 53012014
5-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
CID 125126981

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine (CID 53333704) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine is c1csc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine?
The InChIKey is RMLSCRUPPUBGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-21(30-11-1)17-13-18-22(23-5-6-27(18)24-17)26-9-7-25(8-10-26)14-16-3-4-19-20(12-16)29-15-28-19/h1-6,11-13H,7-10,14-15H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine has a molecular weight of 419.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 53333704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).