ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H25N3O3 — CID 164699771

IUPACethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)13-16-9-10-18(21)24(16)19(25)15-7-5-14(6-8-15)17-11-12-22-23-17/h5-8,11-12,16,18H,3-4,9-10,13H2,1-2H3,(H,22,23)/t16-,18+,21+/m1/s1
InChIKeyNUSLYSFYJDFSDU-MMOPVJDHSA-N
MW367.45 g/mol
LogP3.41
Rot. Bonds5

About ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164699771) 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-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164699771
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)13-16-9-10-18(21)24(16)19(25)15-7-5-14(6-8-15)17-11-12-22-23-17/h5-8,11-12,16,18H,3-4,9-10,13H2,1-2H3,(H,22,23)/t16-,18+,21+/m1/s1
InChIKeyNUSLYSFYJDFSDU-MMOPVJDHSA-N
XLogP3.41
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520
ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690261
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044852
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698554
ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164693278
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
ethyl 2-[1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-2-yl]acetate
CID 56901719
(1S,2S,4R)-2-ethyl-N-(3-hydroxypropyl)-7-(4-sulfamoylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169411035
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164699771) is ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NUSLYSFYJDFSDU-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-21(20(26)27-4-2)13-16-9-10-18(21)24(16)19(25)15-7-5-14(6-8-15)17-11-12-22-23-17/h5-8,11-12,16,18H,3-4,9-10,13H2,1-2H3,(H,22,23)/t16-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164699771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).