2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid

C23H21ClN4O3 — CID 137447799

About 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid

2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 137447799) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid
• PubChem CID: 137447799
• Molecular Formula: C23H21ClN4O3
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.13
• IUPAC Name: 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid
• SMILES: Cn1ccc(CC(C(=O)O)N2C=C(C3CC3)C(c3cc(Cl)ccc3C#N)=CC3OC32)n1
• InChI: InChI=1S/C23H21ClN4O3/c1-27-7-6-16(26-27)9-20(23(29)30)28-12-19(13-2-3-13)18(10-21-22(28)31-21)17-8-15(24)5-4-14(17)11-25/h4-8,10,12-13,20-22H,2-3,9H2,1H3,(H,29,30)
• InChIKey: LJGAEHQHSPANBD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid?

The IUPAC name of 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 137447799) is 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid.

What is the SMILES notation for 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid?

The canonical SMILES for 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid is Cn1ccc(CC(C(=O)O)N2C=C(C3CC3)C(c3cc(Cl)ccc3C#N)=CC3OC32)n1.

What is the InChIKey of 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid?

The InChIKey is LJGAEHQHSPANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-27-7-6-16(26-27)9-20(23(29)30)28-12-19(13-2-3-13)18(10-21-22(28)31-21)17-8-15(24)5-4-14(17)11-25/h4-8,10,12-13,20-22H,2-3,9H2,1H3,(H,29,30).

What are the key properties of 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid?

2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 436.90 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 137447799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).