1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one

C13H21N5O — CID 126900349

IUPAC1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCN2CC(n3cccn3)C2)CCN1
InChIInChI=1S/C13H21N5O/c19-13-2-6-16(7-4-14-13)8-9-17-10-12(11-17)18-5-1-3-15-18/h1,3,5,12H,2,4,6-11H2,(H,14,19)
InChIKeyXPEFYZOJJWPGHD-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.44
Rot. Bonds4

About 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one

1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one (PubChem CID 126900349) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one
PubChem CID126900349
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCN2CC(n3cccn3)C2)CCN1
InChIInChI=1S/C13H21N5O/c19-13-2-6-16(7-4-14-13)8-9-17-10-12(11-17)18-5-1-3-15-18/h1,3,5,12H,2,4,6-11H2,(H,14,19)
InChIKeyXPEFYZOJJWPGHD-UHFFFAOYSA-N
XLogP-0.44
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one
CID 63316447
4-[2-(3-pyrazol-1-ylpyrrolidin-1-yl)ethyl]morpholine
CID 126946440
1-(2-piperidin-4-ylethyl)-1,4-diazepan-5-one
CID 105061114
3-(2-pyrazol-1-ylethyl)-3,10-diazaspiro[5.6]dodecan-9-one
CID 118787599
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887
2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862990
2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]triazole
CID 126900246
4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 63004132
1-[2-(tert-butylamino)ethyl]-1,4-diazepan-5-one
CID 107446478
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
CID 91058737
1-methyl-6-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]pyrazin-2-one
CID 126946527
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one (CID 126900349) is 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one is O=C1CCN(CCN2CC(n3cccn3)C2)CCN1.
What is the InChIKey of 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one?
The InChIKey is XPEFYZOJJWPGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c19-13-2-6-16(7-4-14-13)8-9-17-10-12(11-17)18-5-1-3-15-18/h1,3,5,12H,2,4,6-11H2,(H,14,19).
What are the key properties of 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one?
1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one has a molecular weight of 263.34 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 126900349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).