methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate

C17H26N4O3 — CID 70781297

IUPACmethyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
SMILESCOC(=O)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C17H26N4O3/c1-24-17(23)13-19-7-4-10-21-15(12-19)11-14(18-21)5-6-16(22)20-8-2-3-9-20/h11H,2-10,12-13H2,1H3
InChIKeyGEPZNBFPOBKFJT-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.82
Rot. Bonds5

About methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate

methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate (PubChem CID 70781297) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
PubChem CID70781297
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Namemethyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
SMILESCOC(=O)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C17H26N4O3/c1-24-17(23)13-19-7-4-10-21-15(12-19)11-14(18-21)5-6-16(22)20-8-2-3-9-20/h11H,2-10,12-13H2,1H3
InChIKeyGEPZNBFPOBKFJT-UHFFFAOYSA-N
XLogP0.82
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
The IUPAC name of methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate (CID 70781297) is methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate is COC(=O)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1.
What is the InChIKey of methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
The InChIKey is GEPZNBFPOBKFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-24-17(23)13-19-7-4-10-21-15(12-19)11-14(18-21)5-6-16(22)20-8-2-3-9-20/h11H,2-10,12-13H2,1H3.
What are the key properties of methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate has a molecular weight of 334.42 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate is sourced from PubChem (CID 70781297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).