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

C19H21N5O3 — CID 56891028

IUPAC3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C19H21N5O3/c25-18(26)8-7-15-11-16-12-23(9-4-10-24(16)21-15)13-17-20-19(27-22-17)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,25,26)
InChIKeyXJMNFFUAJMNJOF-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.36
Rot. Bonds6

About 3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56891028) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56891028
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C19H21N5O3/c25-18(26)8-7-15-11-16-12-23(9-4-10-24(16)21-15)13-17-20-19(27-22-17)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,25,26)
InChIKeyXJMNFFUAJMNJOF-UHFFFAOYSA-N
XLogP2.36
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
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)methyl]-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)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56891028) is 3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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)methyl]-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)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(Cc1noc(-c3ccccc3)n1)C2.
What is the InChIKey of 3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is XJMNFFUAJMNJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-18(26)8-7-15-11-16-12-23(9-4-10-24(16)21-15)13-17-20-19(27-22-17)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,25,26).
What are the key properties of 3-[5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.36, 6 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)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56891028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).