ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H25N3O3 — CID 164690261

About ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164690261) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164690261
• Molecular Formula: C21H25N3O3
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.19
• IUPAC Name: ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(-c2cn[nH]c2)c1
• InChI: InChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)11-17-8-9-18(21)24(17)19(25)15-7-5-6-14(10-15)16-12-22-23-13-16/h5-7,10,12-13,17-18H,3-4,8-9,11H2,1-2H3,(H,22,23)/t17-,18+,21+/m1/s1
• InChIKey: NLBJWNVPNHOZSM-LQWHRVPQSA-N
• XLogP: 3.41
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164690261) is ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(-c2cn[nH]c2)c1.

What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NLBJWNVPNHOZSM-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)11-17-8-9-18(21)24(17)19(25)15-7-5-6-14(10-15)16-12-22-23-13-16/h5-7,10,12-13,17-18H,3-4,8-9,11H2,1-2H3,(H,22,23)/t17-,18+,21+/m1/s1.

What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?

ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164690261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).