3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C18H19N5O3 — CID 70707952

IUPAC3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(c1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C18H19N5O3/c24-16(25)8-7-14-11-15-12-22(9-4-10-23(15)20-14)18-19-17(26-21-18)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,24,25)
InChIKeyHDQLLPPKTBKBCE-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.36
Rot. Bonds5

About 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 70707952) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID70707952
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(c1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C18H19N5O3/c24-16(25)8-7-14-11-15-12-22(9-4-10-23(15)20-14)18-19-17(26-21-18)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,24,25)
InChIKeyHDQLLPPKTBKBCE-UHFFFAOYSA-N
XLogP2.36
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 70707952) is 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(c1noc(-c3ccccc3)n1)C2.
What is the InChIKey of 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is HDQLLPPKTBKBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-16(25)8-7-14-11-15-12-22(9-4-10-23(15)20-14)18-19-17(26-21-18)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,24,25).
What are the key properties of 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 70707952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).