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

C20H25N3O3 — CID 56901413

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

3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56901413) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• PubChem CID: 56901413
• Molecular Formula: C20H25N3O3
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.19
• IUPAC Name: 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• SMILES: O=C(O)CCc1cc2n(n1)CCCN(C(=O)CCCc1ccccc1)C2
• InChI: InChI=1S/C20H25N3O3/c24-19(9-4-8-16-6-2-1-3-7-16)22-12-5-13-23-18(15-22)14-17(21-23)10-11-20(25)26/h1-3,6-7,14H,4-5,8-13,15H2,(H,25,26)
• InChIKey: GHEFVOXGGURDKB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?

The IUPAC name of 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56901413) is 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?

The canonical SMILES for 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(C(=O)CCCc1ccccc1)C2.

What is the InChIKey of 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?

The InChIKey is GHEFVOXGGURDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(9-4-8-16-6-2-1-3-7-16)22-12-5-13-23-18(15-22)14-17(21-23)10-11-20(25)26/h1-3,6-7,14H,4-5,8-13,15H2,(H,25,26).

What are the key properties of 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?

3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56901413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).