3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C21H26N4O4 — CID 56915601

IUPAC3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C1CCN(c3ccc4c(c3)OCO4)CC1)C2
InChIInChI=1S/C21H26N4O4/c26-21(27)4-1-15-11-18-13-24(9-10-25(18)22-15)16-5-7-23(8-6-16)17-2-3-19-20(12-17)29-14-28-19/h2-3,11-12,16H,1,4-10,13-14H2,(H,26,27)
InChIKeyHTTSOIIUFLPODT-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.11
Rot. Bonds5

About 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56915601) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56915601
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C1CCN(c3ccc4c(c3)OCO4)CC1)C2
InChIInChI=1S/C21H26N4O4/c26-21(27)4-1-15-11-18-13-24(9-10-25(18)22-15)16-5-7-23(8-6-16)17-2-3-19-20(12-17)29-14-28-19/h2-3,11-12,16H,1,4-10,13-14H2,(H,26,27)
InChIKeyHTTSOIIUFLPODT-UHFFFAOYSA-N
XLogP2.11
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 70773203
3-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897581
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604229
3-[5-[(2S)-2-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 95714424
(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895034
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154891225
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56915601) is 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C1CCN(c3ccc4c(c3)OCO4)CC1)C2.
What is the InChIKey of 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is HTTSOIIUFLPODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-21(27)4-1-15-11-18-13-24(9-10-25(18)22-15)16-5-7-23(8-6-16)17-2-3-19-20(12-17)29-14-28-19/h2-3,11-12,16H,1,4-10,13-14H2,(H,26,27).
What are the key properties of 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56915601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).