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

C19H28N6O3S — CID 53165415

IUPAC5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCCN1CCCn2nc(C3CCN(S(=O)(=O)c4cnn(CC)c4)CC3)cc2C1=O
InChIInChI=1S/C19H28N6O3S/c1-3-22-8-5-9-25-18(19(22)26)12-17(21-25)15-6-10-24(11-7-15)29(27,28)16-13-20-23(4-2)14-16/h12-15H,3-11H2,1-2H3
InChIKeyVSVVBDRQKDVGNY-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.53
Rot. Bonds5

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

5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165415) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165415
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCCN1CCCn2nc(C3CCN(S(=O)(=O)c4cnn(CC)c4)CC3)cc2C1=O
InChIInChI=1S/C19H28N6O3S/c1-3-22-8-5-9-25-18(19(22)26)12-17(21-25)15-6-10-24(11-7-15)29(27,28)16-13-20-23(4-2)14-16/h12-15H,3-11H2,1-2H3
InChIKeyVSVVBDRQKDVGNY-UHFFFAOYSA-N
XLogP1.53
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165415) is 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)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-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CCN1CCCn2nc(C3CCN(S(=O)(=O)c4cnn(CC)c4)CC3)cc2C1=O.
What is the InChIKey of 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is VSVVBDRQKDVGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-3-22-8-5-9-25-18(19(22)26)12-17(21-25)15-6-10-24(11-7-15)29(27,28)16-13-20-23(4-2)14-16/h12-15H,3-11H2,1-2H3.
What are the key properties of 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 420.54 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).