2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide

C22H20N4O4 — CID 43817257

IUPAC2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)N(CC(=O)Nc2ccccc2)C(=O)CO3)n1
InChIInChI=1S/C22H20N4O4/c1-14-10-15(2)26(24-14)22(29)16-8-9-19-18(11-16)25(21(28)13-30-19)12-20(27)23-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyZSZODSQFERQFRH-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.55
Rot. Bonds4

About 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide

2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide (PubChem CID 43817257) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
PubChem CID43817257
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)N(CC(=O)Nc2ccccc2)C(=O)CO3)n1
InChIInChI=1S/C22H20N4O4/c1-14-10-15(2)26(24-14)22(29)16-8-9-19-18(11-16)25(21(28)13-30-19)12-20(27)23-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyZSZODSQFERQFRH-UHFFFAOYSA-N
XLogP2.55
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012392
2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-4-ylacetamide
CID 53012258
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-2-ylacetamide
CID 53004283
N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53012227
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
N,N-dimethyl-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 30378601
4-[2-(2-ethylanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012300
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
N,N-diethyl-3-oxo-4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,4-benzoxazine-6-carboxamide
CID 53023754

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide (CID 43817257) is 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide is Cc1cc(C)n(C(=O)c2ccc3c(c2)N(CC(=O)Nc2ccccc2)C(=O)CO3)n1.
What is the InChIKey of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide?
The InChIKey is ZSZODSQFERQFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-10-15(2)26(24-14)22(29)16-8-9-19-18(11-16)25(21(28)13-30-19)12-20(27)23-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide?
2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide has a molecular weight of 404.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 43817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).