1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile

C14H19N5O2 — CID 126900774

IUPAC1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(CCN3CCCOCC3=O)C2)c1
InChIInChI=1S/C14H19N5O2/c15-6-12-7-16-19(8-12)13-9-17(10-13)3-4-18-2-1-5-21-11-14(18)20/h7-8,13H,1-5,9-11H2
InChIKeyGYKPLUGTQWUEPZ-UHFFFAOYSA-N
MW289.34 g/mol
LogP-0.14
Rot. Bonds4

About 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile

1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 126900774) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile
PubChem CID126900774
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(CCN3CCCOCC3=O)C2)c1
InChIInChI=1S/C14H19N5O2/c15-6-12-7-16-19(8-12)13-9-17(10-13)3-4-18-2-1-5-21-11-14(18)20/h7-8,13H,1-5,9-11H2
InChIKeyGYKPLUGTQWUEPZ-UHFFFAOYSA-N
XLogP-0.14
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile (CID 126900774) is 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile is N#Cc1cnn(C2CN(CCN3CCCOCC3=O)C2)c1.
What is the InChIKey of 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is GYKPLUGTQWUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c15-6-12-7-16-19(8-12)13-9-17(10-13)3-4-18-2-1-5-21-11-14(18)20/h7-8,13H,1-5,9-11H2.
What are the key properties of 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile?
1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126900774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).