4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one

C16H18N4O — CID 54060772

IUPAC4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one
SMILESCCN1C(=O)CN=C(c2ccccc2)c2c1c(C)nn2C
InChIInChI=1S/C16H18N4O/c1-4-20-13(21)10-17-14(12-8-6-5-7-9-12)16-15(20)11(2)18-19(16)3/h5-9H,4,10H2,1-3H3
InChIKeyLZNQFMHJZGUBEE-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.93
Rot. Bonds2

About 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one

4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one (PubChem CID 54060772) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one
PubChem CID54060772
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one
SMILESCCN1C(=O)CN=C(c2ccccc2)c2c1c(C)nn2C
InChIInChI=1S/C16H18N4O/c1-4-20-13(21)10-17-14(12-8-6-5-7-9-12)16-15(20)11(2)18-19(16)3/h5-9H,4,10H2,1-3H3
InChIKeyLZNQFMHJZGUBEE-UHFFFAOYSA-N
XLogP1.93
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one (CID 54060772) is 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one is CCN1C(=O)CN=C(c2ccccc2)c2c1c(C)nn2C.
What is the InChIKey of 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one?
The InChIKey is LZNQFMHJZGUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-4-20-13(21)10-17-14(12-8-6-5-7-9-12)16-15(20)11(2)18-19(16)3/h5-9H,4,10H2,1-3H3.
What are the key properties of 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one?
4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one has a molecular weight of 282.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dimethyl-8-phenyl-6H-pyrazolo[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 54060772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).