2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one

C19H15N3O3 — CID 4889775

IUPAC2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESCC(=O)n1cc(C2NC(=O)c3ccccc3O2)c(-c2ccccc2)n1
InChIInChI=1S/C19H15N3O3/c1-12(23)22-11-15(17(21-22)13-7-3-2-4-8-13)19-20-18(24)14-9-5-6-10-16(14)25-19/h2-11,19H,1H3,(H,20,24)
InChIKeySPIFFTKUGRFRJX-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.03
Rot. Bonds2

About 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one

2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 4889775) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID4889775
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESCC(=O)n1cc(C2NC(=O)c3ccccc3O2)c(-c2ccccc2)n1
InChIInChI=1S/C19H15N3O3/c1-12(23)22-11-15(17(21-22)13-7-3-2-4-8-13)19-20-18(24)14-9-5-6-10-16(14)25-19/h2-11,19H,1H3,(H,20,24)
InChIKeySPIFFTKUGRFRJX-UHFFFAOYSA-N
XLogP3.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-phenyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 777109
N-[4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl]acetamide
CID 853671
2-(2,5-difluorophenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 4859193
(2R)-2-(2,5-difluorophenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2026752
(6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188978
(2R)-2-(4-ethylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 777827
(2S)-2-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 2312685
2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 3239870
2-naphthalen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 6489068
N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7115460
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
CID 7449375
(2R)-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2320255

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one (CID 4889775) is 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one is CC(=O)n1cc(C2NC(=O)c3ccccc3O2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is SPIFFTKUGRFRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12(23)22-11-15(17(21-22)13-7-3-2-4-8-13)19-20-18(24)14-9-5-6-10-16(14)25-19/h2-11,19H,1H3,(H,20,24).
What are the key properties of 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one?
2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 333.35 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-3-phenylpyrazol-4-yl)-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 4889775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).