6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one

C26H24N4O4 — CID 27261620

IUPAC6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)Cn3c(=O)cc(C)c4c(C)nn(-c5ccccc5)c43)cc21
InChIInChI=1S/C26H24N4O4/c1-4-28-20-13-18(10-11-22(20)34-15-24(28)33)21(31)14-29-23(32)12-16(2)25-17(3)27-30(26(25)29)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3
InChIKeyKPFNUSIHCZRUBP-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.43
Rot. Bonds5

About 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one

6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one (PubChem CID 27261620) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one
PubChem CID27261620
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)Cn3c(=O)cc(C)c4c(C)nn(-c5ccccc5)c43)cc21
InChIInChI=1S/C26H24N4O4/c1-4-28-20-13-18(10-11-22(20)34-15-24(28)33)21(31)14-29-23(32)12-16(2)25-17(3)27-30(26(25)29)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3
InChIKeyKPFNUSIHCZRUBP-UHFFFAOYSA-N
XLogP3.43
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one (CID 27261620) is 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(=O)Cn3c(=O)cc(C)c4c(C)nn(-c5ccccc5)c43)cc21.
What is the InChIKey of 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one?
The InChIKey is KPFNUSIHCZRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-4-28-20-13-18(10-11-22(20)34-15-24(28)33)21(31)14-29-23(32)12-16(2)25-17(3)27-30(26(25)29)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3.
What are the key properties of 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one?
6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one has a molecular weight of 456.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]-4-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 27261620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).