ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H25N3O3 — CID 164688116

IUPACethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)14-15-10-11-18(21)24(15)19(25)16-8-5-6-9-17(16)23-13-7-12-22-23/h5-9,12-13,15,18H,3-4,10-11,14H2,1-2H3/t15-,18+,21+/m1/s1
InChIKeyZWZITGYKSNQTKR-YWMUFLPLSA-N
MW367.45 g/mol
LogP3.21
Rot. Bonds5

About ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164688116) 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-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164688116
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)14-15-10-11-18(21)24(15)19(25)16-8-5-6-9-17(16)23-13-7-12-22-23/h5-9,12-13,15,18H,3-4,10-11,14H2,1-2H3/t15-,18+,21+/m1/s1
InChIKeyZWZITGYKSNQTKR-YWMUFLPLSA-N
XLogP3.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164688116) is ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1-n1cccn1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZWZITGYKSNQTKR-YWMUFLPLSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)14-15-10-11-18(21)24(15)19(25)16-8-5-6-9-17(16)23-13-7-12-22-23/h5-9,12-13,15,18H,3-4,10-11,14H2,1-2H3/t15-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164688116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).