3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C16H23N3O2 — CID 97114005

IUPAC3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C[C@@H]1CC=CCC1)C2
InChIInChI=1S/C16H23N3O2/c20-16(21)7-6-14-10-15-12-18(8-9-19(15)17-14)11-13-4-2-1-3-5-13/h1-2,10,13H,3-9,11-12H2,(H,20,21)/t13-/m1/s1
InChIKeyAGYKCTXNZUAUAF-CYBMUJFWSA-N
MW289.38 g/mol
LogP2.07
Rot. Bonds5

About 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 97114005) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID97114005
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C[C@@H]1CC=CCC1)C2
InChIInChI=1S/C16H23N3O2/c20-16(21)7-6-14-10-15-12-18(8-9-19(15)17-14)11-13-4-2-1-3-5-13/h1-2,10,13H,3-9,11-12H2,(H,20,21)/t13-/m1/s1
InChIKeyAGYKCTXNZUAUAF-CYBMUJFWSA-N
XLogP2.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 97114005) is 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C[C@@H]1CC=CCC1)C2.
What is the InChIKey of 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is AGYKCTXNZUAUAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-16(21)7-6-14-10-15-12-18(8-9-19(15)17-14)11-13-4-2-1-3-5-13/h1-2,10,13H,3-9,11-12H2,(H,20,21)/t13-/m1/s1.
What are the key properties of 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1S)-cyclohex-3-en-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 97114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).