1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one

C15H18N4O — CID 126655465

IUPAC1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1
InChIInChI=1S/C15H18N4O/c20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13/h1-6,10H,7-9,11-12H2,(H,16,20)
InChIKeyDSNGSVOKDAPLLY-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.26
Rot. Bonds3

About 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one

1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one (PubChem CID 126655465) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
PubChem CID126655465
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1
InChIInChI=1S/C15H18N4O/c20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13/h1-6,10H,7-9,11-12H2,(H,16,20)
InChIKeyDSNGSVOKDAPLLY-UHFFFAOYSA-N
XLogP1.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzylpyrazol-3-yl)piperazine
CID 126655369
4-(1-benzylpyrazol-3-yl)morpholine
CID 126655269
7-(1-benzylpyrazol-3-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 126655484
1-benzyl-3-(2,5-dihydropyrrol-1-yl)pyrazole
CID 126655401
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
CID 91058737
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
CID 126655537
ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
CID 145270847
4-(4-benzylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 10805650
4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
CID 10929024
(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol
CID 126655637

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one (CID 126655465) is 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one is O=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1.
What is the InChIKey of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?
The InChIKey is DSNGSVOKDAPLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13/h1-6,10H,7-9,11-12H2,(H,16,20).
What are the key properties of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?
1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one has a molecular weight of 270.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 126655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).