5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C20H25FN4O3S — CID 53165412

IUPAC5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCCN1CCCn2nc(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C1=O
InChIInChI=1S/C20H25FN4O3S/c1-2-23-10-3-11-25-19(20(23)26)14-18(22-25)15-8-12-24(13-9-15)29(27,28)17-6-4-16(21)5-7-17/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyRSYFOQKCFZPPRM-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.46
Rot. Bonds4

About 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165412) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165412
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCCN1CCCn2nc(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C1=O
InChIInChI=1S/C20H25FN4O3S/c1-2-23-10-3-11-25-19(20(23)26)14-18(22-25)15-8-12-24(13-9-15)29(27,28)17-6-4-16(21)5-7-17/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyRSYFOQKCFZPPRM-UHFFFAOYSA-N
XLogP2.46
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165412) is 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CCN1CCCn2nc(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C1=O.
What is the InChIKey of 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is RSYFOQKCFZPPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-2-23-10-3-11-25-19(20(23)26)14-18(22-25)15-8-12-24(13-9-15)29(27,28)17-6-4-16(21)5-7-17/h4-7,14-15H,2-3,8-13H2,1H3.
What are the key properties of 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 420.51 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).