ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate

C20H23N3O3 — CID 129097112

IUPACethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(CN3CC4CC4CC3=O)cc2)c1
InChIInChI=1S/C20H23N3O3/c1-2-26-20(25)18-9-21-23(13-18)11-15-5-3-14(4-6-15)10-22-12-17-7-16(17)8-19(22)24/h3-6,9,13,16-17H,2,7-8,10-12H2,1H3
InChIKeyIGLDIKFOPSJDCA-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.48
Rot. Bonds6

About ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 129097112) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID129097112
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(CN3CC4CC4CC3=O)cc2)c1
InChIInChI=1S/C20H23N3O3/c1-2-26-20(25)18-9-21-23(13-18)11-15-5-3-14(4-6-15)10-22-12-17-7-16(17)8-19(22)24/h3-6,9,13,16-17H,2,7-8,10-12H2,1H3
InChIKeyIGLDIKFOPSJDCA-UHFFFAOYSA-N
XLogP2.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate (CID 129097112) is ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(CN3CC4CC4CC3=O)cc2)c1.
What is the InChIKey of ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is IGLDIKFOPSJDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-26-20(25)18-9-21-23(13-18)11-15-5-3-14(4-6-15)10-22-12-17-7-16(17)8-19(22)24/h3-6,9,13,16-17H,2,7-8,10-12H2,1H3.
What are the key properties of ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(4-oxo-3-azabicyclo[4.1.0]heptan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129097112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).