1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one

C14H14N4O — CID 136504169

IUPAC1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccccc1)=NCC(=O)N2
InChIInChI=1S/C14H14N4O/c1-9-12-13(10-6-4-3-5-7-10)15-8-11(19)16-14(12)18(2)17-9/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyMOXJZFXTFGTPLL-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.52
Rot. Bonds1

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

1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one (PubChem CID 136504169) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
PubChem CID136504169
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccccc1)=NCC(=O)N2
InChIInChI=1S/C14H14N4O/c1-9-12-13(10-6-4-3-5-7-10)15-8-11(19)16-14(12)18(2)17-9/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyMOXJZFXTFGTPLL-UHFFFAOYSA-N
XLogP1.52
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
The IUPAC name of 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one (CID 136504169) is 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one.
What is the SMILES notation for 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
The canonical SMILES for 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one is Cc1nn(C)c2c1C(c1ccccc1)=NCC(=O)N2.
What is the InChIKey of 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
The InChIKey is MOXJZFXTFGTPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-12-13(10-6-4-3-5-7-10)15-8-11(19)16-14(12)18(2)17-9/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one?
1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one has a molecular weight of 254.29 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-phenyl-6,8-dihydropyrazolo[5,4-e][1,4]diazepin-7-one is sourced from PubChem (CID 136504169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).