2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one

C18H14N4O — CID 56956505

IUPAC2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one
SMILESO=C1NN=C(c2ccccc2)Cn2nc(-c3ccccc3)cc21
InChIInChI=1S/C18H14N4O/c23-18-17-11-15(13-7-3-1-4-8-13)21-22(17)12-16(19-20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,23)
InChIKeyKWZUCVOBYXEWME-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.70
Rot. Bonds2

About 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one

2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one (PubChem CID 56956505) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one.

Molecular Properties

Compound Name2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one
PubChem CID56956505
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one
SMILESO=C1NN=C(c2ccccc2)Cn2nc(-c3ccccc3)cc21
InChIInChI=1S/C18H14N4O/c23-18-17-11-15(13-7-3-1-4-8-13)21-22(17)12-16(19-20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,23)
InChIKeyKWZUCVOBYXEWME-UHFFFAOYSA-N
XLogP2.70
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one?
The IUPAC name of 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one (CID 56956505) is 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one.
What is the SMILES notation for 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one?
The canonical SMILES for 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one is O=C1NN=C(c2ccccc2)Cn2nc(-c3ccccc3)cc21.
What is the InChIKey of 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one?
The InChIKey is KWZUCVOBYXEWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c23-18-17-11-15(13-7-3-1-4-8-13)21-22(17)12-16(19-20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,23).
What are the key properties of 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one?
2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one has a molecular weight of 302.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diphenyl-5,8-dihydropyrazolo[5,1-d][1,2,5]triazepin-4-one is sourced from PubChem (CID 56956505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).