8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one

C20H16N4O3 — CID 155947958

IUPAC8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2Cc3cnn(-c4ccccc4)c3C2)N1
InChIInChI=1S/C20H16N4O3/c25-18-12-27-19-15(7-4-8-16(19)22-18)20(26)23-10-13-9-21-24(17(13)11-23)14-5-2-1-3-6-14/h1-9H,10-12H2,(H,22,25)
InChIKeyQFUKOSNUSROCIO-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.36
Rot. Bonds2

About 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one

8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 155947958) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID155947958
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2Cc3cnn(-c4ccccc4)c3C2)N1
InChIInChI=1S/C20H16N4O3/c25-18-12-27-19-15(7-4-8-16(19)22-18)20(26)23-10-13-9-21-24(17(13)11-23)14-5-2-1-3-6-14/h1-9H,10-12H2,(H,22,25)
InChIKeyQFUKOSNUSROCIO-UHFFFAOYSA-N
XLogP2.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one (CID 155947958) is 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2C(=O)N2Cc3cnn(-c4ccccc4)c3C2)N1.
What is the InChIKey of 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QFUKOSNUSROCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-18-12-27-19-15(7-4-8-16(19)22-18)20(26)23-10-13-9-21-24(17(13)11-23)14-5-2-1-3-6-14/h1-9H,10-12H2,(H,22,25).
What are the key properties of 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one?
8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 360.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155947958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).