ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate

C25H28N4O3 — CID 135309083

IUPACethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)cc1CCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C25H28N4O3/c1-2-32-25(31)23-20(17-29(28-23)16-18-8-4-3-5-9-18)14-15-26-22-13-12-19-10-6-7-11-21(19)27-24(22)30/h3-11,17,22,26H,2,12-16H2,1H3,(H,27,30)
InChIKeyOSUQGJUSPWFEOM-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.19
Rot. Bonds8

About ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate

ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate (PubChem CID 135309083) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate
PubChem CID135309083
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nameethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)cc1CCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C25H28N4O3/c1-2-32-25(31)23-20(17-29(28-23)16-18-8-4-3-5-9-18)14-15-26-22-13-12-19-10-6-7-11-21(19)27-24(22)30/h3-11,17,22,26H,2,12-16H2,1H3,(H,27,30)
InChIKeyOSUQGJUSPWFEOM-UHFFFAOYSA-N
XLogP3.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate (CID 135309083) is ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccccc2)cc1CCNC1CCc2ccccc2NC1=O.
What is the InChIKey of ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate?
The InChIKey is OSUQGJUSPWFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-32-25(31)23-20(17-29(28-23)16-18-8-4-3-5-9-18)14-15-26-22-13-12-19-10-6-7-11-21(19)27-24(22)30/h3-11,17,22,26H,2,12-16H2,1H3,(H,27,30).
What are the key properties of ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate?
ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 135309083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).