1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C20H18N4O — CID 22281654

IUPAC1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCn1nc(-c2ccccc2)c2c1C(=O)NCC(c1ccccc1)=N2
InChIInChI=1S/C20H18N4O/c1-2-24-19-18(17(23-24)15-11-7-4-8-12-15)22-16(13-21-20(19)25)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,21,25)
InChIKeyWBLKHOURPUSIGN-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.43
Rot. Bonds3

About 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 22281654) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID22281654
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCn1nc(-c2ccccc2)c2c1C(=O)NCC(c1ccccc1)=N2
InChIInChI=1S/C20H18N4O/c1-2-24-19-18(17(23-24)15-11-7-4-8-12-15)22-16(13-21-20(19)25)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,21,25)
InChIKeyWBLKHOURPUSIGN-UHFFFAOYSA-N
XLogP3.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 22281654) is 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCn1nc(-c2ccccc2)c2c1C(=O)NCC(c1ccccc1)=N2.
What is the InChIKey of 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is WBLKHOURPUSIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-2-24-19-18(17(23-24)15-11-7-4-8-12-15)22-16(13-21-20(19)25)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,21,25).
What are the key properties of 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 330.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-diphenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 22281654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).