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

C18H18N6O3 — CID 56902866

IUPAC3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)c1ccccc1-c1ncn[nH]1)C2
InChIInChI=1S/C18H18N6O3/c25-16(26)6-5-12-9-13-10-23(7-8-24(13)22-12)18(27)15-4-2-1-3-14(15)17-19-11-20-21-17/h1-4,9,11H,5-8,10H2,(H,25,26)(H,19,20,21)
InChIKeyMMTRTOUCCFJEHK-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.34
Rot. Bonds5

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

3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56902866) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56902866
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)c1ccccc1-c1ncn[nH]1)C2
InChIInChI=1S/C18H18N6O3/c25-16(26)6-5-12-9-13-10-23(7-8-24(13)22-12)18(27)15-4-2-1-3-14(15)17-19-11-20-21-17/h1-4,9,11H,5-8,10H2,(H,25,26)(H,19,20,21)
InChIKeyMMTRTOUCCFJEHK-UHFFFAOYSA-N
XLogP1.34
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56902866) is 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C(=O)c1ccccc1-c1ncn[nH]1)C2.
What is the InChIKey of 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is MMTRTOUCCFJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-16(26)6-5-12-9-13-10-23(7-8-24(13)22-12)18(27)15-4-2-1-3-14(15)17-19-11-20-21-17/h1-4,9,11H,5-8,10H2,(H,25,26)(H,19,20,21).
What are the key properties of 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 366.38 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56902866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).