4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

C18H22N4O2 — CID 56863506

IUPAC4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccn[nH]2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-2-15-13-21(18(24)16-8-10-19-20-16)11-9-17(23)22(15)12-14-6-4-3-5-7-14/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,20)
InChIKeyIRVQVULGOYANOH-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.06
Rot. Bonds4

About 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 56863506) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
PubChem CID56863506
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccn[nH]2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-2-15-13-21(18(24)16-8-10-19-20-16)11-9-17(23)22(15)12-14-6-4-3-5-7-14/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,20)
InChIKeyIRVQVULGOYANOH-UHFFFAOYSA-N
XLogP2.06
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559121
(3S)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559122
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (CID 56863506) is 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is CCC1CN(C(=O)c2ccn[nH]2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is IRVQVULGOYANOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-15-13-21(18(24)16-8-10-19-20-16)11-9-17(23)22(15)12-14-6-4-3-5-7-14/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,20).
What are the key properties of 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 326.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56863506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).