1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one

C17H22N4O — CID 126788559

IUPAC1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one
SMILESCCN1CCCN(Cc2ccn(-c3ccccc3)n2)CC1=O
InChIInChI=1S/C17H22N4O/c1-2-20-11-6-10-19(14-17(20)22)13-15-9-12-21(18-15)16-7-4-3-5-8-16/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3
InChIKeyLRLIBNXXLOSSGA-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.93
Rot. Bonds4

About 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one

1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one (PubChem CID 126788559) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one
PubChem CID126788559
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one
SMILESCCN1CCCN(Cc2ccn(-c3ccccc3)n2)CC1=O
InChIInChI=1S/C17H22N4O/c1-2-20-11-6-10-19(14-17(20)22)13-15-9-12-21(18-15)16-7-4-3-5-8-16/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3
InChIKeyLRLIBNXXLOSSGA-UHFFFAOYSA-N
XLogP1.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one (CID 126788559) is 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one is CCN1CCCN(Cc2ccn(-c3ccccc3)n2)CC1=O.
What is the InChIKey of 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is LRLIBNXXLOSSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-20-11-6-10-19(14-17(20)22)13-15-9-12-21(18-15)16-7-4-3-5-8-16/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3.
What are the key properties of 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one?
1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 298.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 126788559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).