1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C15H16N4O2 — CID 22281605

IUPAC1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCn1nc(C)c2c1C(=O)NCC(c1cccc(O)c1)=N2
InChIInChI=1S/C15H16N4O2/c1-3-19-14-13(9(2)18-19)17-12(8-16-15(14)21)10-5-4-6-11(20)7-10/h4-7,20H,3,8H2,1-2H3,(H,16,21)
InChIKeyYMCBEXRFOAXAFX-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.78
Rot. Bonds2

About 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 22281605) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID22281605
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCn1nc(C)c2c1C(=O)NCC(c1cccc(O)c1)=N2
InChIInChI=1S/C15H16N4O2/c1-3-19-14-13(9(2)18-19)17-12(8-16-15(14)21)10-5-4-6-11(20)7-10/h4-7,20H,3,8H2,1-2H3,(H,16,21)
InChIKeyYMCBEXRFOAXAFX-UHFFFAOYSA-N
XLogP1.78
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 22281605) is 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCn1nc(C)c2c1C(=O)NCC(c1cccc(O)c1)=N2.
What is the InChIKey of 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is YMCBEXRFOAXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-19-14-13(9(2)18-19)17-12(8-16-15(14)21)10-5-4-6-11(20)7-10/h4-7,20H,3,8H2,1-2H3,(H,16,21).
What are the key properties of 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 284.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3-hydroxyphenyl)-3-methyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 22281605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).