methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate

C19H22N4O5 — CID 75769453

IUPACmethyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCCN1C(=O)C(C)(C(=O)Nc2c(C)nn(C)c2C(=O)OC)Oc2ccccc21
InChIInChI=1S/C19H22N4O5/c1-6-23-12-9-7-8-10-13(12)28-19(3,18(23)26)17(25)20-14-11(2)21-22(4)15(14)16(24)27-5/h7-10H,6H2,1-5H3,(H,20,25)
InChIKeyLEKBDBIKLFKETK-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.66
Rot. Bonds4

About methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 75769453) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID75769453
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Namemethyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCCN1C(=O)C(C)(C(=O)Nc2c(C)nn(C)c2C(=O)OC)Oc2ccccc21
InChIInChI=1S/C19H22N4O5/c1-6-23-12-9-7-8-10-13(12)28-19(3,18(23)26)17(25)20-14-11(2)21-22(4)15(14)16(24)27-5/h7-10H,6H2,1-5H3,(H,20,25)
InChIKeyLEKBDBIKLFKETK-UHFFFAOYSA-N
XLogP1.66
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate with MolForge

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Related Compounds

methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
CID 51720014
methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
CID 75769565
N-(3,5-dimethyl-1,2-thiazol-4-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768433
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768436
N-butyl-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768303
N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768370
4-ethyl-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768290
4-ethyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769832
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769822
4-benzyl-2-methyl-3-oxo-N-pyridin-3-yl-1,4-benzoxazine-2-carboxamide
CID 71945902
(2S)-4-ethyl-N-(2-methoxyphenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate (CID 75769453) is methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate is CCN1C(=O)C(C)(C(=O)Nc2c(C)nn(C)c2C(=O)OC)Oc2ccccc21.
What is the InChIKey of methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is LEKBDBIKLFKETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-6-23-12-9-7-8-10-13(12)28-19(3,18(23)26)17(25)20-14-11(2)21-22(4)15(14)16(24)27-5/h7-10H,6H2,1-5H3,(H,20,25).
What are the key properties of methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 75769453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).